<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210526</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.56203"
                        y3="-0.2867"
                        z3="-0.13353"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.09732"
                        y3="-1.14174"
                        z3="0.3489"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.04093"
                        y3="0.81871"
                        z3="-0.1686"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.30998"
                        y3="0.99554"
                        z3="0.20457"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.96382"
                        y3="1.47382"
                        z3="-0.00445"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.78166"
                        y3="3.78544"
                        z3="0.19423"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.53742"
                        y3="0.90505"
                        z3="1.24523"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.1422"
                        y3="0.42992"
                        z3="-1.11052"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.65354"
                        y3="1.95852"
                        z3="1.33811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.26836"
                        y3="1.47562"
                        z3="-1.04786"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.8048"
                        y3="1.62708"
                        z3="0.38074"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.88378"
                        y3="-0.12463"
                        z3="-0.27128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.6250"
                        y3="0.74868"
                        z3="-0.19364"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7177"
                        y3="0.10319"
                        z3="-0.01567"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.7085"
                        y3="-0.87904"
                        z3="0.08541"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.08376"
                        y3="-0.49741"
                        z3="0.21873"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.39259"
                        y3="-2.3186"
                        z3="0.06057"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.22838"
                        y3="1.89524"
                        z3="0.09657"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.08337"
                        y3="-3.21544"
                        z3="0.89502"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.39499"
                        y3="-2.80855"
                        z3="-0.80111"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.61972"
                        y3="1.50796"
                        z3="0.30372"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.55632"
                        y3="3.33141"
                        z3="0.10009"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.77487"
                        y3="-4.57675"
                        z3="0.86821"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.09291"
                        y3="-4.17167"
                        z3="-0.82141"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.82653"
                        y3="2.86225"
                        z3="0.29636"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.77941"
                        y3="-5.0595"
                        z3="0.01256"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.90508"
                        y3="-0.07047"
                        z3="1.63073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.68381"
                        y3="1.20906"
                        z3="1.88893"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.71816"
                        y3="0.40518"
                        z3="-2.13808"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.55203"
                        y3="-0.58071"
                        z3="-0.89783"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.01938"
                        y3="2.02145"
                        z3="2.37886"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.23889"
                        y3="2.95645"
                        z3="1.08982"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.88245"
                        y3="2.45188"
                        z3="-1.40522"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.08064"
                        y3="1.1877"
                        z3="-1.73942"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.57185"
                        y3="2.42268"
                        z3="0.41724"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.31149"
                        y3="0.69679"
                        z3="0.6997"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.8561"
                        y3="-0.90464"
                        z3="0.52147"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.89087"
                        y3="-0.6811"
                        z3="-1.23319"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.4599"
                        y3="1.36786"
                        z3="-1.08933"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.56551"
                        y3="1.36725"
                        z3="0.71567"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.87221"
                        y3="-2.85075"
                        z3="1.55336"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.1462"
                        y3="-2.12179"
                        z3="-1.4508"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.42413"
                        y3="0.75953"
                        z3="0.38414"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.71427"
                        y3="4.03729"
                        z3="0.01787"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.31531"
                        y3="-5.26485"
                        z3="1.51628"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.67887"
                        y3="-4.54382"
                        z3="-1.49244"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.82671"
                        y3="3.30367"
                        z3="0.37046"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.54295"
                        y3="-6.12046"
                        z3="-0.00596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 22 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.23959999999977</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/C20H22N4O2/c25-20-18(16-7-3-1-4-8-16)19(22-17-15-21-9-12-24(17)20)26-14-13-23-10-5-2-6-11-23/h1,3-4,7-9,12,15H,2,5-6,10-11,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,11,23,24,9,10,19,20,25,7,8,21,12,13,22,17,18,15,14,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1/rA:48OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s1s12;s1s5;s14;s2s4s15;s15;s4s5;s17;s17;s4;s6s18;s19;s20;s6s21;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/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-15923.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=000210526.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210526</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">13 14 16 7 8 12 16 18 21 14 18 22 25 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 37 38 39 40 15 16 17 19 20 22 23 41 24 42 25 43 44 26 45 26 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4851 1.343 1.2081 1.501 1.5004 1.4965 1.5101 1.411 1.4099 1.3926 1.3368 1.3101 1.398 1.5376 1.1115 1.1115 1.5381 1.1119 1.1111 1.5336 1.105 1.1088 1.5335 1.1089 1.105 1.1057 1.1063 1.534 1.1125 1.1113 1.1013 1.1014 1.3988 1.4334 1.474 1.4064 1.4063 1.4731 1.3961 1.0903 1.3963 1.0893 1.37 1.1017 1.1019 1.3986 1.0888 1.3982 1.0883 1.0958 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">13 7 7 8 16 16 18 14 22 3 3 3 9 9 27 3 3 3 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 3 3 3 13 13 37 1 1 1 12 12 39 1 1 5 14 14 16 2 2 4 15 15 19 4 4 5 17 17 23 17 17 24 4 4 25 6 6 18 19 19 26 20 20 26 6 6 21 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">14 8 12 12 18 21 21 18 25 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 5 15 15 16 17 17 4 15 15 19 20 20 5 22 22 23 41 41 24 42 42 25 43 43 18 44 44 26 45 45 26 46 46 21 47 47 24 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">118.894 111.3126 110.896 111.1697 121.0827 119.8571 119.06 118.5599 118.3865 109.6591 112.6822 107.8908 109.8938 109.5785 107.0515 109.6131 107.8192 112.7217 109.3912 109.9089 107.2975 111.048 109.6484 109.3693 110.5944 109.6008 106.4672 111.1765 109.3058 109.6087 109.5724 110.5873 106.4706 109.8956 110.1606 110.2173 110.1501 110.2276 106.1297 105.7934 114.351 111.7229 110.0398 109.5185 105.4183 101.0977 108.5168 108.6323 113.6976 113.9442 110.3408 117.0553 118.5183 124.4264 119.9564 122.1911 117.8525 113.743 132.2964 113.9587 120.4996 120.1724 119.328 121.9996 116.7948 121.2056 120.1249 120.0237 119.8446 120.1641 119.8818 119.9535 119.9426 115.8822 124.1751 123.1086 119.8744 117.0169 120.3709 119.6765 119.9525 120.3294 119.7486 119.9217 122.7071 114.9046 122.3883 119.6821 120.1371 120.1805</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">14 14 14 13 13 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 18 18 21 21 16 16 21 21 16 16 18 18 18 18 14 14 25 25 22 22 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 3 3 3 37 37 37 38 38 38 1 1 5 5 14 14 17 17 14 14 16 16 15 15 20 20 15 15 19 19 4 4 5 5 17 17 41 41 17 17 42 42 4 4 43 43 19 19 45 45 20 20 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">13 13 13 14 14 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 18 18 18 18 21 21 21 21 14 14 18 18 22 22 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">12 39 40 5 15 9 27 28 9 27 28 10 29 30 10 29 30 13 37 38 13 37 38 2 15 2 15 5 22 5 22 25 43 25 43 1 15 4 22 18 44 21 47 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 1 39 40 1 39 40 1 39 40 16 17 16 17 2 4 2 4 19 20 19 20 23 41 23 41 24 42 24 42 6 44 6 44 26 45 26 45 26 46 26 46 6 47 6 47 24 48 24 48 23 48 23 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">178.0316 -62.1255 57.86 2.1853 -177.885 59.9279 -62.8197 179.2188 -175.7476 61.5048 -56.4566 -59.7807 -178.7779 62.9802 176.0493 57.0522 -61.1897 95.9979 -25.2609 -144.8945 -139.5963 99.1449 -20.4887 178.28 -1.2792 -1.5615 178.8793 0.3503 -179.6466 -179.807 0.1961 179.7429 -0.2398 -0.1018 179.9155 179.265 -0.6602 0.6369 -179.3663 0.012 179.9674 0.0961 -179.911 -57.442 -179.962 63.6423 66.9432 -55.5768 -171.9725 -175.6904 61.7896 -54.6061 57.2691 -63.8202 179.839 175.292 54.2027 -62.1381 -67.1447 171.766 55.4252 55.2596 176.8021 -66.4167 177.2302 -61.2273 55.5539 -65.6885 55.854 172.6353 -55.2149 -176.7637 66.4551 65.7178 -55.831 -172.6121 -177.2182 61.2331 -55.5481 -173.2851 70.6409 -56.9678 -49.2786 -165.3525 67.0388 66.1606 -49.9133 -177.5221 179.7073 -0.2756 -0.3685 179.6486 -178.1995 1.2549 1.7841 -178.7615 141.1907 -38.8407 -38.7925 141.1761 -179.7954 1.1579 0.2357 -178.811 179.7952 0.0741 -0.2358 -179.9569 -0.1573 179.8861 179.8458 -0.1108 -0.0556 -179.9088 178.9928 -0.8604 0.0557 179.8689 179.7766 -0.4102 -0.0512 179.9564 179.93 -0.0624 -0.1263 -179.9381 179.7265 -0.0853 0.1262 179.9379 -179.6866 0.125</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">283</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20100 NPrTT= 102990 LenC2= 16165 LenP2D= 49329.</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= 304 RedAO= T EigKep= 9.19D-04 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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 10 out of a maximum of 283</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="138">0.00284 0.00388 0.00491 0.00536 0.00646 0.00762 0.00829 0.00904 0.01180 0.01443 0.01598 0.01624 0.01667 0.01791 0.01869 0.01942 0.02007 0.02054 0.02058 0.02070 0.02105 0.02108 0.02116 0.02124 0.02127 0.02133 0.02159 0.02242 0.02333 0.02445 0.02862 0.03655 0.03920 0.03987 0.04255 0.04372 0.04564 0.04884 0.04986 0.05382 0.05466 0.05510 0.05652 0.05834 0.06027 0.06601 0.07897 0.07950 0.07987 0.08424 0.08704 0.08757 0.08940 0.09119 0.10895 0.11951 0.12319 0.12461 0.12905 0.14925 0.15112 0.15819 0.15982 0.16000 0.16000 0.16000 0.16015 0.16022 0.16081 0.17852 0.19445 0.21185 0.21513 0.22007 0.22150 0.22437 0.22707 0.23235 0.23717 0.24369 0.24697 0.25011 0.25134 0.25341 0.26062 0.26621 0.27421 0.27744 0.28249 0.28520 0.29062 0.29444 0.30425 0.31598 0.32267 0.32321 0.32414 0.32441 0.32468 0.32518 0.32716 0.32732 0.32999 0.33047 0.33137 0.33144 0.33303 0.33484 0.33525 0.33548 0.33709 0.33884 0.34155 0.34602 0.34748 0.34955 0.35013 0.35150 0.35367 0.35830 0.37512 0.38839 0.41277 0.41427 0.42444 0.43232 0.44761 0.44839 0.45079 0.45659 0.45968 0.48164 0.49277 0.53583 0.55554 0.56400 0.60903 0.90156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.88309866D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00108573 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000042 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000057 0.000008 0.004062 0.001086</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">-7.755754e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">13 14 16 7 8 12 16 18 21 14 18 22 25 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 37 38 39 40 15 16 17 19 20 22 23 41 24 42 25 43 44 26 45 26 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4931 1.3778 1.2671 1.4865 1.486 1.4813 1.4876 1.4092 1.3933 1.3681 1.3424 1.3391 1.3953 1.5425 1.1228 1.1056 1.5422 1.1058 1.1227 1.546 1.107 1.1071 1.5457 1.1072 1.1071 1.1063 1.11 1.5346 1.1159 1.1053 1.1026 1.1037 1.4278 1.452 1.4885 1.4259 1.4257 1.4441 1.4102 1.0921 1.4097 1.0922 1.3842 1.0922 1.094 1.4137 1.0958 1.4141 1.0959 1.0919 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">13 7 7 8 16 16 18 14 22 3 3 3 9 9 27 3 3 3 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 3 3 3 13 13 37 1 1 1 12 12 39 1 1 5 14 14 16 2 2 4 15 15 19 4 4 5 17 17 23 17 17 24 4 4 25 6 6 18 19 19 26 20 20 26 6 6 21 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">14 8 12 12 18 21 21 18 25 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 5 15 15 16 17 17 4 15 15 19 20 20 5 22 22 23 41 41 24 42 42 25 43 43 18 44 44 26 45 45 26 46 46 21 47 47 24 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">118.2966 111.4336 112.8992 113.336 121.858 118.0585 120.0835 118.4084 116.8616 111.0342 110.6228 108.9458 109.1365 109.9349 107.0847 110.8468 108.3463 111.2555 109.9929 108.9348 107.3998 110.6661 109.3616 108.7425 110.6764 109.5927 107.7316 110.7784 108.6451 109.3588 109.5136 110.7276 107.7418 110.087 110.5185 109.335 110.5364 109.3447 106.9543 109.775 112.8814 109.048 109.5279 108.5439 106.9417 105.503 109.6359 108.9934 111.4166 112.7228 108.4956 116.425 118.0198 125.5472 117.7891 123.3289 118.8804 116.6417 128.8351 114.518 120.5727 121.4694 117.9493 121.8489 116.3403 121.8108 120.8941 119.5021 119.6003 120.961 119.5976 119.441 119.6311 114.7563 125.6126 124.3126 118.5906 117.0967 120.5178 119.4144 120.0664 120.4688 119.4881 120.0431 122.7696 116.4546 120.7757 119.2009 120.4106 120.3879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">14 14 14 13 13 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 18 18 21 21 16 16 21 21 16 16 18 18 18 18 14 14 25 25 22 22 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 3 3 3 37 37 37 38 38 38 1 1 5 5 14 14 17 17 14 14 16 16 15 15 20 20 15 15 19 19 4 4 5 5 17 17 41 41 17 17 42 42 4 4 43 43 19 19 45 45 20 20 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">13 13 13 14 14 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 18 18 18 18 21 21 21 21 14 14 18 18 22 22 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">12 39 40 5 15 9 27 28 9 27 28 10 29 30 10 29 30 13 37 38 13 37 38 2 15 2 15 5 22 5 22 25 43 25 43 1 15 4 22 18 44 21 47 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 1 39 40 1 39 40 1 39 40 16 17 16 17 2 4 2 4 19 20 19 20 23 41 23 41 24 42 24 42 6 44 6 44 26 45 26 45 26 46 26 46 6 47 6 47 24 48 24 48 23 48 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">178.6833 -61.2309 57.3905 1.397 -177.6267 59.1056 -62.2259 -179.6816 -172.0077 66.6608 -50.7948 -59.1211 -179.8998 62.2577 172.2244 51.4457 -66.3968 84.6358 -37.8632 -156.5696 -147.4664 90.0346 -28.6718 179.2036 -1.544 -0.8699 178.3824 0.1815 -179.7622 -179.7435 0.3128 -179.9552 -0.0033 -0.0274 179.9245 -179.1062 -0.1654 0.7172 -179.3422 0.0749 179.9644 0.2447 -179.8369 -56.4232 -178.6005 64.0042 65.7762 -56.4011 -173.7963 -177.0533 60.7694 -56.6258 56.6357 -63.701 178.9487 176.4344 56.0976 -61.2526 -66.0989 173.5643 56.2141 53.874 176.2644 -66.2652 175.2784 -62.3312 55.1392 -66.0452 56.3452 173.8157 -54.057 -176.4369 66.0762 65.7611 -56.6188 -174.1057 -175.5681 62.0521 -55.4348 -178.2113 62.8815 -59.3738 -53.7449 -172.6521 65.0927 62.6839 -56.2232 -178.4785 177.6507 -1.8827 -1.2749 179.1917 -178.8793 1.9786 0.6755 -178.4666 145.5164 -35.5674 -34.0122 144.9041 179.8355 0.5185 0.8819 -178.4351 -179.1141 0.6503 -0.1704 179.594 -0.3484 179.7605 179.7079 -0.1832 -0.9076 179.5377 178.4087 -1.146 -0.5243 179.3797 179.7109 -0.3851 -0.2709 179.8141 179.7828 -0.1321 0.1978 -179.5253 179.7496 0.0265 0.5121 -179.7647 -179.3913</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.562029"
                                 y3="-0.286704"
                                 z3="-0.133533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.097318"
                                 y3="-1.141741"
                                 z3="0.348898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.040926"
                                 y3="0.818714"
                                 z3="-0.168599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.309984"
                                 y3="0.995542"
                                 z3="0.204565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.96382"
                                 y3="1.473821"
                                 z3="-0.004451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.781658"
                                 y3="3.785443"
                                 z3="0.194226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.537421"
                                 y3="0.905054"
                                 z3="1.245233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.142199"
                                 y3="0.429918"
                                 z3="-1.110523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.653538"
                                 y3="1.958523"
                                 z3="1.338108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.26836"
                                 y3="1.475616"
                                 z3="-1.047856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.804803"
                                 y3="1.627078"
                                 z3="0.38074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.883779"
                                 y3="-0.124629"
                                 z3="-0.271279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.624996"
                                 y3="0.748676"
                                 z3="-0.193635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.717703"
                                 y3="0.103186"
                                 z3="-0.015672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.708499"
                                 y3="-0.879037"
                                 z3="0.085409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.083756"
                                 y3="-0.497407"
                                 z3="0.218727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.392587"
                                 y3="-2.318595"
                                 z3="0.060571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.228381"
                                 y3="1.895238"
                                 z3="0.096565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.083374"
                                 y3="-3.215444"
                                 z3="0.895019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.394989"
                                 y3="-2.80855"
                                 z3="-0.801106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.619715"
                                 y3="1.50796"
                                 z3="0.30372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.556317"
                                 y3="3.331412"
                                 z3="0.100089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.774866"
                                 y3="-4.576749"
                                 z3="0.868205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.092907"
                                 y3="-4.171674"
                                 z3="-0.821411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.826533"
                                 y3="2.862245"
                                 z3="0.296356">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.779406"
                                 y3="-5.059496"
                                 z3="0.012555">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.905076"
                                 y3="-0.070474"
                                 z3="1.630727">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.683807"
                                 y3="1.209064"
                                 z3="1.888929">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="4.71816"
                                 y3="0.405181"
                                 z3="-2.138076">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.552031"
                                 y3="-0.58071"
                                 z3="-0.897834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.019382"
                                 y3="2.021451"
                                 z3="2.378862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.238888"
                                 y3="2.956451"
                                 z3="1.089823">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a33"
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                                 y3="2.451879"
                                 z3="-1.405216">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
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                                 y3="1.187701"
                                 z3="-1.739418">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.571852"
                                 y3="2.422678"
                                 z3="0.417236">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a36"
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                                 y3="0.696787"
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                                 y3="-0.904642"
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                                 id="a38"
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                                 y3="-0.681103"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.459901"
                                 y3="1.367857"
                                 z3="-1.089331">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.565509"
                                 y3="1.36725"
                                 z3="0.715669">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                                 y3="-2.850752"
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                           <atom elementType="H"
                                 id="a42"
                                 x3="0.146201"
                                 y3="-2.121787"
                                 z3="-1.450801">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.424129"
                                 y3="0.759528"
                                 z3="0.38414">
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                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.714266"
                                 y3="4.037292"
                                 z3="0.017874">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.315308"
                                 y3="-5.264849"
                                 z3="1.516279">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.678873"
                                 y3="-4.543816"
                                 z3="-1.492435">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.826707"
                                 y3="3.303672"
                                 z3="0.370463">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.542949"
                                 y3="-6.120457"
                                 z3="-0.005957">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.23959999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N4O2/c25-20-18(16-7-3-1-4-8-16)19(22-17-15-21-9-12-24(17)20)26-14-13-23-10-5-2-6-11-23/h1,3-4,7-9,12,15H,2,5-6,10-11,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,11,23,24,9,10,19,20,25,7,8,21,12,13,22,17,18,15,14,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1/rA:48OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s1s12;s1s5;s14;s2s4s15;s15;s4s5;s17;s17;s4;s6s18;s19;s20;s6s21;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1284</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.2595 -158.3231 -150.1001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8831 -3.3834 0.3037</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3014 -8.7622 -0.5392 -4.8831 -3.3834 0.3037</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.6717 -88.2239 -38.7532 23.2487 41.5644 0.9290 -10.2079 2.1490 -5.5594 17.1405</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11078.5173 -5213.8133 -595.8523 -634.9142 100.2340 -167.6034 -115.7723 141.1710 -59.6245 -3002.5368 -2048.2385 -994.6264 -17.5462 -13.6975 -120.1692</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.5838"
                                 y3="-0.374883"
                                 z3="-0.090857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.179041"
                                 y3="-1.155267"
                                 z3="0.348355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.131759"
                                 y3="0.789534"
                                 z3="-0.178881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.273423"
                                 y3="1.008685"
                                 z3="0.271487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.911596"
                                 y3="1.410665"
                                 z3="0.061132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.68271"
                                 y3="3.806717"
                                 z3="0.336791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.543545"
                                 y3="1.172726"
                                 z3="1.197036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.289203"
                                 y3="0.311323"
                                 z3="-0.978735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.607077"
                                 y3="2.289507"
                                 z3="1.165834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.374448"
                                 y3="1.402333"
                                 z3="-1.0802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.830008"
                                 y3="1.855019"
                                 z3="0.32572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.980485"
                                 y3="-0.142461"
                                 z3="-0.197483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.669343"
                                 y3="0.65017"
                                 z3="-0.109733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.720451"
                                 y3="0.056882"
                                 z3="0.012944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.750124"
                                 y3="-0.929824"
                                 z3="0.082507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.118046"
                                 y3="-0.47052"
                                 z3="0.244249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.487139"
                                 y3="-2.392989"
                                 z3="0.007758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.165509"
                                 y3="1.874736"
                                 z3="0.180649">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.281307"
                                 y3="-3.311731"
                                 z3="0.755063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.456879"
                                 y3="-2.922527"
                                 z3="-0.823429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.559935"
                                 y3="1.530455"
                                 z3="0.38922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.452703"
                                 y3="3.289285"
                                 z3="0.224435">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.040313"
                                 y3="-4.69949"
                                 z3="0.686628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.229177"
                                 y3="-4.311636"
                                 z3="-0.900227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.742183"
                                 y3="2.902376"
                                 z3="0.416886">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.015083"
                                 y3="-5.210069"
                                 z3="-0.142057">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.957165"
                                 y3="0.285824"
                                 z3="1.747484">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.653288"
                                 y3="1.515515"
                                 z3="1.755791">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.92731"
                                 y3="0.042949"
                                 z3="-1.988606">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.7418"
                                 y3="-0.611912"
                                 z3="-0.527954">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.911644"
                                 y3="2.535312"
                                 z3="2.201376">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a32"
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                                 y3="3.19806"
                                 z3="0.72241">
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                           <atom elementType="H"
                                 id="a33"
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                           <atom elementType="H"
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                                 y3="2.681548"
                                 z3="0.249273">
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                           </atom>
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                                 id="a36"
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                                 y3="1.01326"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
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                                 y3="1.311389"
                                 z3="-0.982445">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 y3="1.262064"
                                 z3="0.806324">
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                           </atom>
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                                 id="a41"
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                                 id="a42"
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                                 y3="-2.243481"
                                 z3="-1.412711">
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                                 id="a43"
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                                 id="a44"
                                 x3="-1.60109"
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.660523"
                                 y3="-5.383156"
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.562703"
                                 y3="-4.693127"
                                 z3="-1.554823">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
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                                 y3="3.331452"
                                 z3="0.505555">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.834397"
                                 y3="-6.289419"
                                 z3="-0.199837">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.23959999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N4O2/c25-20-18(16-7-3-1-4-8-16)19(22-17-15-21-9-12-24(17)20)26-14-13-23-10-5-2-6-11-23/h1,3-4,7-9,12,15H,2,5-6,10-11,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,11,23,24,9,10,19,20,25,7,8,21,12,13,22,17,18,15,14,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1/rA:48OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s1s12;s1s5;s14;s2s4s15;s15;s4s5;s17;s17;s4;s6s18;s19;s20;s6s21;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.827413 7.222432 8.517215 9.661840 8.933431 8.330299 10.231002 8.289478 10.733519 8.671282 10.855919 9.059686 10.910847 10.330937 4.041324 4.163141 2.477207 3.090656 3.840859 2.653164 0.000000 6.971030 11.787929 3.444341 10.681662 8.333174 11.441987 3.928609 2.176185 3.503027 1.107051 2.196783 4.643149 5.786601 8.182966 9.354036 10.628149 9.508817 9.614850 10.726508 8.678445 11.979912 10.125413 11.141700 9.198356 12.298870 10.443363 4.164066 4.974704 2.521554 2.480652 4.358256 3.843210 1.788439 0.000000 7.625193 12.351825 3.940187 10.963171 8.569786 11.300549 3.504554 3.505508 2.193840 2.193766 1.106275 5.399896 6.242680 8.690962 9.988655 11.134851 10.377103 9.760498 11.534859 9.841150 12.176616 10.032501 12.118696 10.531769 12.306649 11.661296 3.842638 4.347658 4.348383 3.842096 2.560000 2.505311 2.505827 2.558922 0.000000 6.963787 11.736202 3.376425 10.633166 8.302067 11.386735 2.829199 2.829312 2.181430 2.181255 1.110018 4.631158 5.764902 8.163213 9.330541 10.584028 9.502073 9.571627 10.553415 8.894096 11.924312 10.076903 10.988105 9.419577 12.240877 10.467627 2.657876 3.837867 3.841101 2.658256 2.497988 3.094692 3.094119 2.500463 1.781057 0.000000 2.589901 7.206741 2.173761 6.582164 4.590371 8.190175 2.632004 3.031470 4.139321 4.410815 4.710001 1.115937 2.178362 3.905669 4.798773 6.162139 4.787586 5.893355 5.825678 4.276300 7.959619 6.898502 6.329673 4.954690 8.641416 5.956308 2.532214 2.736399 3.370889 2.972051 4.756016 4.618463 4.870713 5.161745 5.794409 4.733649 0.000000 2.647036 7.335187 2.117722 6.645113 4.598593 8.189210 3.383855 2.521915 4.603091 3.989815 4.847045 1.105283 2.157681 3.959925 4.900269 6.267005 4.920152 5.914500 6.178755 4.109130 8.020741 6.887925 6.678203 4.838630 8.672972 6.109334 3.639807 3.716385 2.242425 2.824657 5.502275 4.841597 4.229028 4.607985 5.860496 5.086274 1.784882 0.000000 2.133467 6.368389 2.763728 4.982728 2.665794 5.936147 3.714033 3.880839 4.702928 4.836856 5.476951 2.192367 1.102594 2.769778 4.120480 5.135377 4.884984 3.923870 6.244216 4.683652 6.255539 4.615820 7.192432 5.895181 6.629335 7.054164 4.492792 3.465253 3.754864 4.643869 5.545351 4.420995 4.565201 5.740358 6.297447 6.090300 3.104586 2.488784 0.000000 2.126117 6.282406 2.756048 4.910780 2.625523 5.883815 2.969156 4.205832 4.150785 5.134107 5.283862 2.209466 1.103707 2.733801 4.069656 5.058903 4.851516 3.867516 5.999910 4.940049 6.181431 4.570044 6.986968 6.109833 6.563948 7.045195 3.619238 2.274927 4.512035 4.736415 4.705754 4.048301 5.090070 6.152916 6.151764 5.748733 2.586141 3.100782 1.790527 0.000000 4.716688 2.326121 8.277616 4.100960 5.039058 6.847829 8.674357 9.294358 10.151695 10.701524 11.070154 6.869498 6.145465 4.056787 2.740913 2.714192 2.181671 5.043750 1.092099 3.436588 4.803695 6.363576 2.168580 3.911623 6.142075 3.436920 8.679550 8.091965 9.195736 9.333391 10.569186 10.301271 10.864594 11.466575 12.098266 11.174160 6.487453 6.953642 6.714683 6.324393 0.000000 2.327193 4.810501 5.144968 5.022323 4.084146 7.379495 6.137455 5.743771 7.538719 7.209832 8.016589 3.718596 3.512737 2.846939 2.760854 4.081141 2.182618 4.992149 3.437468 1.092199 6.308556 6.335209 3.910861 2.166540 7.341007 3.435643 6.274231 6.029089 5.315621 5.879217 8.303173 7.687408 7.345441 7.786918 9.041576 8.199411 3.758275 3.226789 3.836164 4.391099 4.346070 0.000000 6.072802 2.267704 9.505715 2.099646 4.502646 3.457042 9.932241 10.748252 11.086259 11.843354 12.230809 8.409733 7.046004 4.709482 4.005999 2.570472 5.022316 3.380448 5.127091 6.270813 1.092175 3.840470 6.409162 7.350406 2.206738 7.421387 10.403096 9.129687 10.591851 11.224889 11.533711 10.786461 11.594724 12.763179 13.054848 12.705699 8.538651 8.622223 7.059966 6.980109 4.448069 6.562018 0.000000 4.872345 5.742845 6.566108 3.405320 2.655230 2.095808 6.831943 7.885295 7.470308 8.470695 8.694645 6.168827 4.669983 4.016514 4.905629 4.696042 6.368748 2.172906 7.340611 7.058453 3.843639 1.094041 8.699570 8.463936 3.328532 9.206613 7.689545 6.016430 7.916865 8.683936 7.917044 6.824623 7.951087 9.491565 9.253435 9.446979 6.726231 6.682574 4.271942 4.245586 7.172667 6.650325 4.933950 0.000000 6.122062 4.587314 9.292846 6.499421 7.119919 9.294232 9.740872 10.035631 11.279865 11.542541 11.973572 7.839652 7.554599 5.912351 4.699783 5.040837 3.453849 7.356913 2.169584 3.914437 7.224545 8.738562 1.095753 3.435142 8.586225 2.179757 9.507250 9.364029 9.883443 9.829643 11.706346 11.620760 11.884130 12.141959 13.060718 11.883503 7.267290 7.724225 8.219609 7.908599 2.487854 5.006603 6.778002 9.482050 0.000000 4.559700 6.214714 6.685129 7.110691 6.483914 9.687573 7.604476 6.907691 9.033541 8.435418 9.257093 5.328846 5.644799 5.164006 4.710888 5.883450 3.454583 7.320644 3.915638 2.170141 8.291784 8.716498 3.435090 1.095950 9.472123 2.180033 7.416635 7.684992 6.455104 6.673366 9.745282 9.410339 8.806109 8.778326 10.325771 9.179737 5.021313 4.684540 6.110306 6.489880 5.007438 2.486069 8.306693 9.095038 4.345678 0.000000 7.356118 4.753863 10.218968 3.397868 5.217554 2.120463 10.532679 11.533381 11.416239 12.371429 12.660005 9.415399 7.905736 6.015371 5.854494 4.627106 7.150079 3.875718 7.494850 8.295443 2.157584 3.301880 8.844981 9.528263 1.091902 9.783853 11.193628 9.650815 11.440113 12.186195 11.803585 10.901242 11.939271 13.356436 13.321997 13.294959 9.726728 9.759541 7.701870 7.635805 6.859522 8.344773 2.579419 4.204936 9.275620 10.411166 0.000000 6.083165 6.151965 8.647238 7.709301 7.704891 10.503943 9.303608 9.037420 10.814602 10.578541 11.196035 7.234530 7.377989 6.350889 5.444587 6.266726 3.956176 8.280704 3.445578 3.444902 8.681995 9.723708 2.183559 2.183681 10.007009 1.095894 8.975972 9.213077 8.746191 8.694142 11.364452 11.258196 11.017272 10.979319 12.295056 11.013549 6.680287 6.832684 8.001240 7.998198 4.341730 4.340041 8.417221 10.297215 2.517397 2.517146 10.823423 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2421495 0.1087818 0.0778336</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= 286 286 286 287 287 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20100 NPrTT= 102990 LenC2= 16077 LenP2D= 48920.</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= 304 RedAO= T EigKep= 9.70D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 287 287 287 287 287 MxSgAt= 48 MxSgA2= 48.</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">-1142.79800404819</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.80385972381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005855675619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.88213684399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078277120182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.13118745869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.750949385302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.07936373243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.948176273746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.48529150363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.594072228798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.12717699801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.641885494379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.21844496056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091267962541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.24772494535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029279984798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25009606485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002371119496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25074210761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000646042763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25078208738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039979772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25079468479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012597405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25084680908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052124289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25085030990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003500819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25084862082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001689076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25085438832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005767503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25085509849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000710167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25085511442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25085511548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25085511553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.25085511560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</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">-1143.25085512</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.138377052508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.059061034841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.579055598813e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      299542 IEndB=      299542 NGot=   939524096 MDV=   939333915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333915 LenY=   939241058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.22716257e+00 7.87207996e-02 5.25011703e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007972981 -0.003692224 0.000486577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062607452 -0.055096152 0.007192972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007339461 -0.019618192 0.000273942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002631891 0.016216933 -0.001277778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007529543 -0.009281400 -0.000631751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019010048 0.012360345 0.001371068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007064372 0.011351340 -0.003854405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005220337 0.011394594 -0.003420523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001093876 0.003632536 0.006277847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002676781 0.000197742 -0.007082470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005352773 0.003306536 0.000785962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001511947 0.014035537 -0.002547661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073126 -0.013906952 -0.000403691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018304665 0.029929039 -0.000851972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004934040 -0.009811495 0.000162001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039682499 0.057230294 -0.002852718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000572714 0.009634268 0.000276788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002440413 0.007335662 0.000268057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007701467 0.000639353 0.005379224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005629022 0.000547509 -0.006022247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003385272 -0.020606208 0.000167337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022985910 -0.020116422 -0.001450897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005016202 -0.005954615 0.006432056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006705546 -0.001895811 -0.006692348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002231652 0.013396499 -0.000191742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001856001 -0.009746104 0.000318374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001821364 -0.005070630 -0.001221915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001897503 -0.001486544 -0.001550359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000532058 -0.000513432 0.003440263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001303892 -0.004288511 0.003191422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429455 -0.001037775 0.001906013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717253 -0.001671318 -0.001059091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001466590 -0.001281703 0.001225072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001247737 -0.001462381 -0.001057187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000443746 0.000759481 0.000011708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437309 -0.002665042 0.000460964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001334444 0.002667396 0.001992439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001489134 0.005027326 0.001441932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003405492 0.001951923 0.000915942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002892592 0.001865010 -0.000472359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001088557 0.000755570 0.000964729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000507933 0.000311491 -0.001470200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006714130 0.002559062 -0.000514022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003319548 -0.003349460 0.000337051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002309935 -0.002943131 0.002910147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003615042 -0.001792889 -0.003405091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001243380 -0.003907384 -0.000055821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001325772 -0.005909674 -0.000103636</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062607452</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011211431</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">-1143.26565973341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567804851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018315102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567799470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567811350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567812574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567812937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567812975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567812975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567812976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1143.26567813</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">1.137725827089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.022227849779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.560935727412e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      299542 IEndB=      299542 NGot=   939524096 MDV=   939333915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333915 LenY=   939241058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="304">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="304">-18.810466 -18.748826 -14.103810 -14.037097 -14.021158 -13.992495 -10.021082 -10.019951 -10.016616 -9.979125 -9.970965 -9.963861 -9.954558 -9.939248 -9.926252 -9.920317 -9.919688 -9.919613 -9.903077 -9.901338 -9.900338 -9.899925 -9.897831 -9.892858 -9.892388 -9.891968 -1.000022 -0.980265 -0.937242 -0.887418 -0.860237 -0.844758 -0.778435 -0.745778 -0.729680 -0.725238 -0.685068 -0.680579 -0.679733 -0.668626 -0.635061 -0.630778 -0.605653 -0.581651 -0.562588 -0.549828 -0.547892 -0.537365 -0.515147 -0.513947 -0.497985 -0.492384 -0.470312 -0.463110 -0.451418 -0.441180 -0.438777 -0.436377 -0.431475 -0.413678 -0.405740 -0.401270 -0.393413 -0.389300 -0.385037 -0.377942 -0.373340 -0.368771 -0.367571 -0.360773 -0.359458 -0.356496 -0.348666 -0.338883 -0.327688 -0.319726 -0.312795 -0.309076 -0.303580 -0.300942 -0.293640 -0.292132 -0.282962 -0.274573 -0.272534 -0.258192 -0.242728 -0.233048 -0.232171 -0.229294 -0.217303 -0.192420 -0.168427 -0.120482 -0.089711 -0.043393 -0.034411 -0.029022 0.020697 0.038230 0.073123 0.074690 0.081272 0.088264 0.093019 0.097282 0.098727 0.101438 0.107043 0.112683 0.118629 0.122682 0.125683 0.126122 0.131261 0.132059 0.141654 0.142480 0.146064 0.153505 0.156465 0.160834 0.162271 0.168111 0.174897 0.178419 0.182935 0.185919 0.189215 0.192884 0.198488 0.200023 0.203769 0.210609 0.214113 0.216063 0.218612 0.221801 0.228117 0.230504 0.234066 0.239736 0.246001 0.248148 0.253313 0.258252 0.267944 0.274884 0.282632 0.285837 0.286569 0.288698 0.291722 0.297581 0.304917 0.306963 0.312544 0.315615 0.323193 0.325399 0.331238 0.335160 0.337590 0.345095 0.351186 0.352870 0.355725 0.357988 0.362707 0.366179 0.370275 0.374702 0.384528 0.385123 0.389230 0.394400 0.397670 0.406936 0.409414 0.414607 0.422798 0.428032 0.429376 0.435673 0.439412 0.446418 0.449560 0.454826 0.467119 0.467907 0.472899 0.486231 0.488507 0.498298 0.502831 0.515376 0.520109 0.524358 0.535899 0.539731 0.546100 0.552857 0.560018 0.583085 0.591006 0.598878 0.610288 0.628344 0.635817 0.638483 0.652278 0.672676 0.681810 0.692498 0.695649 0.715223 0.729618 0.742850 0.760935 0.777299 0.801011 0.818690 0.824815 0.830916 0.838863 0.841054 0.850642 0.870608 0.875444 0.890939 0.910762 0.914004 0.918448 0.932675 0.941730 0.948372 0.951205 0.957709 0.967786 0.984404 0.984680 0.997845 0.999642 1.003995 1.031567 1.053588 1.078032 1.081492 1.094670 1.102080 1.113144 1.118750 1.133960 1.136369 1.139391 1.149260 1.163256 1.176306 1.179926 1.189233 1.196794 1.217233 1.220994 1.236492 1.269480 1.294889 1.328913 1.344698 1.362522 1.375777 1.403396 1.453430 1.485785 1.508108 1.527870 1.577479 1.702308 1.814924 22.276507 22.364597 22.373021 22.464635 22.475765 22.528849 22.561469 22.575282 22.580633 22.587156 22.596479 22.599411 22.622151 22.641502 22.667906 22.669899 22.673761 22.688539 22.735764 22.784273 31.426024 31.493838 31.542814 31.550821 41.534056 41.581847</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="304">29.115366 29.117187 22.043948 22.046575 22.044031 22.049354 15.955838 15.955304 15.955510 15.954970 15.953974 15.955191 15.958122 15.953017 15.957174 15.954758 15.958530 15.958474 15.956004 15.955584 15.954359 15.955659 15.954312 15.958703 15.957650 15.957670 2.384536 2.185343 2.308106 1.975787 2.187724 1.709415 1.541546 1.673905 1.767590 1.464752 1.613079 1.569627 1.571040 1.611417 1.756101 1.761924 1.721828 1.647732 1.405879 1.457524 1.627083 1.479287 1.632122 1.553215 1.599805 1.224591 1.468178 1.220477 1.168520 1.308592 1.309688 1.156496 1.321956 1.442936 1.241437 1.139575 1.333585 1.362555 1.392620 1.192610 1.415118 1.331462 1.637147 1.525395 1.427451 1.420840 1.471591 1.247899 1.225293 1.498906 1.457165 1.405034 1.143608 1.613005 1.502616 1.612170 1.122628 1.392196 1.399495 1.889894 1.656766 1.946079 1.717294 2.031829 1.420271 1.646245 1.678070 1.762532 1.730840 1.925079 1.694559 1.431549 1.924795 2.263905 2.142168 1.821047 1.586606 1.186020 1.428431 1.379834 1.223006 1.225823 1.217021 1.765089 1.468850 1.145545 1.354570 1.587817 1.361906 1.141165 1.570098 1.282976 1.341882 1.297987 1.348031 1.568253 1.890222 1.528072 1.580300 1.575185 1.729653 1.271957 1.763995 1.504629 1.353261 1.155900 1.587759 1.415400 1.343443 1.428367 1.393866 1.331380 1.402689 1.280089 1.338990 1.409672 1.542587 1.669327 1.650133 1.729734 1.304738 1.405231 1.498683 1.510342 1.456765 1.319847 1.455373 1.381415 1.478256 1.718754 1.872512 1.487201 1.626080 1.708513 1.749852 1.701212 2.002409 1.728271 1.760122 1.761250 2.075450 1.855508 1.767006 1.638967 1.830345 1.728132 1.829145 1.561834 1.777003 1.650427 2.018308 2.043329 1.927435 1.955622 2.204394 1.932925 2.043254 2.150721 2.381821 2.046509 2.246042 2.219651 2.358253 2.304701 2.307348 2.443671 1.762994 1.751320 2.366922 2.343303 2.326132 2.240785 2.489564 2.301967 2.374368 2.168613 2.225434 2.886368 2.405423 2.187013 2.256992 2.474044 2.883311 2.052251 1.740802 1.861348 1.802005 2.359217 2.136097 2.048522 2.279257 2.713448 2.497458 2.352054 2.308624 2.563153 2.526301 2.679917 2.828205 2.603891 2.713593 2.705541 2.592379 2.617522 2.780374 2.771040 2.903939 2.910406 2.879700 2.967481 2.938399 2.895558 2.757959 2.919798 2.844764 2.874548 3.022253 3.005960 2.924748 3.025750 2.565851 2.905488 2.770652 2.641693 2.723342 2.775047 2.660369 2.717576 2.750792 2.820937 2.753779 2.921906 2.825103 2.739189 2.738951 2.738848 3.005819 2.760875 2.912305 2.991329 3.232395 3.190101 3.123226 2.875971 2.958706 2.974123 3.782645 2.998026 4.077752 3.908978 5.152443 5.429367 57.407144 57.405058 57.408220 57.407470 57.408835 57.408100 57.406538 57.402763 57.410607 57.391990 57.397355 57.399490 57.396891 57.392177 57.388655 57.380648 57.390538 57.397350 57.390298 57.380167 80.075136 80.069139 80.072632 80.069171 105.844388 105.841030</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.137725827089D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6883.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T19:01:28.000+01:00</scalar>
               </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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.250371 -0.220806 -0.090842 -0.271665 -0.074685 0.038099 -0.377830 -0.380880 -0.395469 -0.391557 -0.401005 -0.362776 -0.291580 0.137881 -0.109695 0.198521 0.377618 0.160119 -0.376377 -0.356958 -0.056861 -0.360050 -0.247244 -0.250273 -0.316087 -0.248577 0.189222 0.209372 0.212098 0.180740 0.195340 0.207209 0.205702 0.195421 0.216009 0.193410 0.220307 0.217083 0.243816 0.240003 0.261528 0.243412 0.286294 0.264406 0.229398 0.227728 0.249374 0.231475</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-13.99249 -10.02108 -10.01995 -10.01662 -9.97912 -9.97096 -9.96386 -9.95456 -9.93925 -9.92625 -9.92032 -9.91969 -9.91961 -9.90308 -9.90134 -9.90034 -9.89992 -9.89783 -9.89286 -9.89239 -9.89197 -1.00002 -0.98026 -0.93724 -0.88742 -0.86024 -0.84476 -0.77843 -0.74578 -0.72968 -0.72524 -0.68507 -0.68058 -0.67973 -0.66863 -0.63506 -0.63078 -0.60565 -0.58165 -0.56259 -0.54983 -0.54789 -0.53737 -0.51515 -0.51395 -0.49798 -0.49238 -0.47031 -0.46311 -0.45142 -0.44118 -0.43878 -0.43638 -0.43147 -0.41368 -0.40574 -0.40127 -0.39341 -0.38930 -0.38504 -0.37794 -0.37334 -0.36877 -0.36757 -0.36077 -0.35946 -0.35650 -0.34867 -0.33888 -0.32769 -0.31973 -0.31279 -0.30908 -0.30358 -0.30094 -0.29364 -0.29213 -0.28296 -0.27457 -0.27253 -0.25819 -0.24273 -0.23305 -0.23217 -0.22929 -0.21730 -0.19242 -0.16843</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.12048 -0.08971 -0.04339 -0.03441 -0.02902 0.02070 0.03823 0.07312 0.07469 0.08127 0.08826 0.09302 0.09728 0.09873 0.10144 0.10704 0.11268 0.11863 0.12268 0.12568 0.12612 0.13126 0.13206 0.14165 0.14248 0.14606 0.15350 0.15646 0.16083 0.16227 0.16811 0.17490 0.17842 0.18293 0.18592 0.18921 0.19288 0.19849 0.20002 0.20377 0.21061 0.21411 0.21606 0.21861 0.22180 0.22812 0.23050 0.23407 0.23974 0.24600 0.24815 0.25331 0.25825 0.26794 0.27488 0.28263 0.28584 0.28657 0.28870 0.29172 0.29758 0.30492 0.30696 0.31254 0.31562 0.32319 0.32540 0.33124 0.33516 0.33759 0.34509 0.35119 0.35287 0.35572 0.35799 0.36271 0.36618 0.37028 0.37470 0.38453 0.38512 0.38923 0.39440 0.39767 0.40694 0.40941 0.41461 0.42280 0.42803 0.42938 0.43567 0.43941 0.44642 0.44956 0.45483 0.46712 0.46791 0.47290 0.48623 0.48851 0.49830 0.50283 0.51538 0.52011 0.52436 0.53590 0.53973 0.54610 0.55286 0.56002 0.58309 0.59101 0.59888 0.61029 0.62834 0.63582 0.63848 0.65228 0.67268 0.68181 0.69250 0.69565 0.71522 0.72962 0.74285 0.76094 0.77730 0.80101 0.81869 0.82481 0.83092 0.83886 0.84105 0.85064 0.87061 0.87544 0.89094 0.91076 0.91400 0.91845 0.93267 0.94173 0.94837 0.95120 0.95771 0.96779 0.98440 0.98468 0.99784 0.99964 1.00399 1.03157 1.05359 1.07803 1.08149 1.09467 1.10208 1.11314 1.11875 1.13396 1.13637 1.13939 1.14926 1.16326 1.17631 1.17993 1.18923 1.19679 1.21723 1.22099 1.23649 1.26948 1.29489 1.32891 1.34470 1.36252 1.37578 1.40340 1.45343 1.48579 1.50811 1.52787 1.57748 1.70231 1.81492 22.27651 22.36460 22.37302 22.46464 22.47577 22.52885 22.56147 22.57528 22.58063 22.58716 22.59648 22.59941 22.62215 22.64150 22.66791 22.66990 22.67376 22.68854 22.73576 22.78427 31.42602 31.49384 31.54281 31.55082 41.53406 41.58185</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="304">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        z3="0.15892202"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.66052259"
                        y3="-5.3831564"
                        z3="1.27706542"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.56270333"
                        y3="-4.69312677"
                        z3="-1.55482318"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.74232368"
                        y3="3.33145186"
                        z3="0.505555"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.83439708"
                        y3="-6.289419"
                        z3="-0.19983688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.23959999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22N4O2/c25-20-18(16-7-3-1-4-8-16)19(22-17-15-21-9-12-24(17)20)26-14-13-23-10-5-2-6-11-23/h1,3-4,7-9,12,15H,2,5-6,10-11,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,11,23,24,9,10,19,20,25,7,8,21,12,13,22,17,18,15,14,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1/rA:48OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s1s12;s1s5;s14;s2s4s15;s15;s4s5;s17;s17;s4;s6s18;s19;s20;s6s21;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210526</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H22N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.5838"
                        y3="-0.37488"
                        z3="-0.09086"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.17904"
                        y3="-1.15527"
                        z3="0.34836"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.13176"
                        y3="0.78953"
                        z3="-0.17888"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.27342"
                        y3="1.00869"
                        z3="0.27149"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.9116"
                        y3="1.41067"
                        z3="0.06113"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.68271"
                        y3="3.80672"
                        z3="0.33679"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.54354"
                        y3="1.17273"
                        z3="1.19704"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.2892"
                        y3="0.31132"
                        z3="-0.97874"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.60708"
                        y3="2.28951"
                        z3="1.16583"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.37445"
                        y3="1.40233"
                        z3="-1.0802"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.83001"
                        y3="1.85502"
                        z3="0.32572"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98049"
                        y3="-0.14246"
                        z3="-0.19748"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.66934"
                        y3="0.65017"
                        z3="-0.10973"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.72045"
                        y3="0.05688"
                        z3="0.01294"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.75012"
                        y3="-0.92982"
                        z3="0.08251"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.11805"
                        y3="-0.47052"
                        z3="0.24425"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.48714"
                        y3="-2.39299"
                        z3="0.00776"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.16551"
                        y3="1.87474"
                        z3="0.18065"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.28131"
                        y3="-3.31173"
                        z3="0.75506"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.45688"
                        y3="-2.92253"
                        z3="-0.82343"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.55994"
                        y3="1.53046"
                        z3="0.38922"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.4527"
                        y3="3.28929"
                        z3="0.22444"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.04031"
                        y3="-4.69949"
                        z3="0.68663"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.22918"
                        y3="-4.31164"
                        z3="-0.90023"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.74218"
                        y3="2.90238"
                        z3="0.41689"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.01508"
                        y3="-5.21007"
                        z3="-0.14206"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.95717"
                        y3="0.28582"
                        z3="1.74748"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.65329"
                        y3="1.51552"
                        z3="1.75579"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.92731"
                        y3="0.04295"
                        z3="-1.98861"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.7418"
                        y3="-0.61191"
                        z3="-0.52795"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.91164"
                        y3="2.53531"
                        z3="2.20138"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.15595"
                        y3="3.19806"
                        z3="0.72241"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.95616"
                        y3="2.26766"
                        z3="-1.62989"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.23147"
                        y3="1.01429"
                        z3="-1.66372"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.56134"
                        y3="2.68155"
                        z3="0.24927"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.34484"
                        y3="1.01326"
                        z3="0.83417"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.01762"
                        y3="-0.89443"
                        z3="0.62621"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.98773"
                        y3="-0.70577"
                        z3="-1.14842"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.53944"
                        y3="1.31139"
                        z3="-0.98245"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.60157"
                        y3="1.26206"
                        z3="0.80632"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.09407"
                        y3="-2.93553"
                        z3="1.38002"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.16324"
                        y3="-2.24348"
                        z3="-1.41271"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.3530"
                        y3="0.78215"
                        z3="0.4519"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.60109"
                        y3="3.97295"
                        z3="0.15892"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.66052"
                        y3="-5.38316"
                        z3="1.27707"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.5627"
                        y3="-4.69313"
                        z3="-1.55482"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.74232"
                        y3="3.33145"
                        z3="0.50556"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.8344"
                        y3="-6.28942"
                        z3="-0.19984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 22 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.23959999999977</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/C20H22N4O2/c25-20-18(16-7-3-1-4-8-16)19(22-17-15-21-9-12-24(17)20)26-14-13-23-10-5-2-6-11-23/h1,3-4,7-9,12,15H,2,5-6,10-11,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,11,23,24,9,10,19,20,25,7,8,21,12,13,22,17,18,15,14,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1/rA:48OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s1s12;s1s5;s14;s2s4s15;s15;s4s5;s17;s17;s4;s6s18;s19;s20;s6s21;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/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-16693.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=000210526-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210526</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000378 0.000061 0.080087 0.024956</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">-3.382846e-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">2180.3005896130</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">712</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.5838"
                                 y3="-0.374883"
                                 z3="-0.090857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.179041"
                                 y3="-1.155267"
                                 z3="0.348355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.131759"
                                 y3="0.789534"
                                 z3="-0.178881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.273423"
                                 y3="1.008685"
                                 z3="0.271487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.911596"
                                 y3="1.410665"
                                 z3="0.061132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.68271"
                                 y3="3.806717"
                                 z3="0.336791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.543545"
                                 y3="1.172726"
                                 z3="1.197036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.289203"
                                 y3="0.311323"
                                 z3="-0.978735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.607077"
                                 y3="2.289507"
                                 z3="1.165834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.374448"
                                 y3="1.402333"
                                 z3="-1.0802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.830008"
                                 y3="1.855019"
                                 z3="0.32572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.980485"
                                 y3="-0.142461"
                                 z3="-0.197483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.669343"
                                 y3="0.65017"
                                 z3="-0.109733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.720451"
                                 y3="0.056882"
                                 z3="0.012944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.750124"
                                 y3="-0.929824"
                                 z3="0.082507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.118046"
                                 y3="-0.47052"
                                 z3="0.244249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.487139"
                                 y3="-2.392989"
                                 z3="0.007758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.165509"
                                 y3="1.874736"
                                 z3="0.180649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.281307"
                                 y3="-3.311731"
                                 z3="0.755063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.456879"
                                 y3="-2.922527"
                                 z3="-0.823429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.559935"
                                 y3="1.530455"
                                 z3="0.38922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.452703"
                                 y3="3.289285"
                                 z3="0.224435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.040313"
                                 y3="-4.69949"
                                 z3="0.686628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.229177"
                                 y3="-4.311636"
                                 z3="-0.900227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.742183"
                                 y3="2.902376"
                                 z3="0.416886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.015083"
                                 y3="-5.210069"
                                 z3="-0.142057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.957165"
                                 y3="0.285824"
                                 z3="1.747484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.653288"
                                 y3="1.515515"
                                 z3="1.755791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.92731"
                                 y3="0.042949"
                                 z3="-1.988606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.7418"
                                 y3="-0.611912"
                                 z3="-0.527954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.911644"
                                 y3="2.535312"
                                 z3="2.201376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.155945"
                                 y3="3.19806"
                                 z3="0.72241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.956156"
                                 y3="2.267662"
                                 z3="-1.629887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.231474"
                                 y3="1.014294"
                                 z3="-1.663718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.561343"
                                 y3="2.681548"
                                 z3="0.249273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.344843"
                                 y3="1.01326"
                                 z3="0.834174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.017617"
                                 y3="-0.894434"
                                 z3="0.626212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.98773"
                                 y3="-0.705772"
                                 z3="-1.148419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.539435"
                                 y3="1.311389"
                                 z3="-0.982445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.601565"
                                 y3="1.262064"
                                 z3="0.806324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.094071"
                                 y3="-2.935534"
                                 z3="1.380019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.163235"
                                 y3="-2.243481"
                                 z3="-1.412711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.353001"
                                 y3="0.782148"
                                 z3="0.451903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.60109"
                                 y3="3.972945"
                                 z3="0.158922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.660523"
                                 y3="-5.383156"
                                 z3="1.277065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.562703"
                                 y3="-4.693127"
                                 z3="-1.554823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.742324"
                                 y3="3.331452"
                                 z3="0.505555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.834397"
                                 y3="-6.289419"
                                 z3="-0.199837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.23959999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N4O2/c25-20-18(16-7-3-1-4-8-16)19(22-17-15-21-9-12-24(17)20)26-14-13-23-10-5-2-6-11-23/h1,3-4,7-9,12,15H,2,5-6,10-11,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,11,23,24,9,10,19,20,25,7,8,21,12,13,22,17,18,15,14,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1/rA:48OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s1s12;s1s5;s14;s2s4s15;s15;s4s5;s17;s17;s4;s6s18;s19;s20;s6s21;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 4.846294 0.000000 3.735188 8.551586 0.000000 4.113845 2.347071 7.422101 0.000000 2.333986 4.164457 5.087125 2.405008 0.000000 5.989305 4.986759 8.392570 2.828562 3.673707 0.000000 4.442223 9.067707 1.486456 7.873280 5.577227 8.680392 0.000000 4.837357 9.672626 1.485977 8.681471 6.382772 9.718210 2.456013 0.000000 5.823363 10.406865 2.496946 9.016853 6.669770 9.449306 1.542489 2.934865 0.000000 6.137500 10.952544 2.493502 9.750048 7.374900 10.437210 2.930995 1.542192 2.533891 0.000000 6.645383 11.413216 2.944559 10.138962 7.758859 10.692356 2.540202 2.541393 1.546005 1.545662 0.000000 2.410288 7.251381 1.481348 6.376240 4.198497 7.763995 2.473369 2.479204 3.830416 3.832044 4.368352 0.000000 1.493149 6.137837 2.467326 4.970392 2.696070 6.229578 3.200273 3.738097 4.451993 4.862671 5.317306 1.534620 0.000000 1.377776 3.680170 4.910959 2.736867 1.368060 4.789689 5.509704 6.096237 6.808185 7.303615 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H22N4O2</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="-0.349322"
                                 y3="0.431977"
                                 z3="-0.133303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.487664"
                                 y3="0.336795"
                                 z3="0.151435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.048167"
                                 y3="-0.087623"
                                 z3="-0.147055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.212164"
                                 y3="-1.624661"
                                 z3="-0.034389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.811149"
                                 y3="-1.592748"
                                 z3="-0.169196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.122637"
                                 y3="-4.448103"
                                 z3="-0.179049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.478788"
                                 y3="-0.495674"
                                 z3="1.215887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.126918"
                                 y3="0.643366"
                                 z3="-0.861255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.723294"
                                 y3="-1.404896"
                                 z3="1.154283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.390387"
                                 y3="-0.231493"
                                 z3="-0.990179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.875428"
                                 y3="-0.702421"
                                 z3="0.399797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.751503"
                                 y3="0.628643"
                                 z3="-0.151577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.598903"
                                 y3="-0.384276"
                                 z3="-0.175372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.860727"
                                 y3="-0.226621"
                                 z3="-0.11604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.050124"
                                 y3="0.557888"
                                 z3="-0.023659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.319724"
                                 y3="-0.14318"
                                 z3="0.046703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.047531"
                                 y3="2.045907"
                                 z3="0.013646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.96645"
                                 y3="-2.275493"
                                 z3="-0.136302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.014008"
                                 y3="2.753701"
                                 z3="0.787082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.102008"
                                 y3="2.807527"
                                 z3="-0.733778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.389291"
                                 y3="-2.369596"
                                 z3="-0.008646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.000498"
                                 y3="-3.71766"
                                 z3="-0.202181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.019924"
                                 y3="4.163381"
                                 z3="0.824552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.120984"
                                 y3="4.216849"
                                 z3="-0.705128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.327127"
                                 y3="-3.750442"
                                 z3="-0.083115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.076079"
                                 y3="4.905322"
                                 z3="0.078103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.712193"
                                 y3="0.405728"
                                 z3="1.843316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.646368"
                                 y3="-1.029098"
                                 z3="1.710664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.754441"
                                 y3="0.919842"
                                 z3="-1.865073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.395306"
                                 y3="1.594713"
                                 z3="-0.32898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.034601"
                                 y3="-1.671112"
                                 z3="2.18275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.453529"
                                 y3="-2.342125"
                                 z3="0.630412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.148553"
                                 y3="-1.112583"
                                 z3="-1.615572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.182881"
                                 y3="0.342443"
                                 z3="-1.507974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.74324"
                                 y3="-1.381028"
                                 z3="0.298606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.217668"
                                 y3="0.175416"
                                 z3="0.986662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.629974"
                                 y3="1.311537"
                                 z3="0.72261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.688287"
                                 y3="1.254489"
                                 z3="-1.060406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.614633"
                                 y3="-0.990513"
                                 z3="-1.09621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.612217"
                                 y3="-1.065732"
                                 z3="0.692734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.766319"
                                 y3="2.195976"
                                 z3="1.348911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.353944"
                                 y3="2.292935"
                                 z3="-1.340815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.303597"
                                 y3="-1.777497"
                                 z3="0.070781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.039924"
                                 y3="-4.235887"
                                 z3="-0.277453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.768934"
                                 y3="4.682405"
                                 z3="1.433053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.389245"
                                 y3="4.778367"
                                 z3="-1.297041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.238003"
                                 y3="-4.352368"
                                 z3="-0.067559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.087182"
                                 y3="6.000889"
                                 z3="0.102414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.23959999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N4O2/c25-20-18(16-7-3-1-4-8-16)19(22-17-15-21-9-12-24(17)20)26-14-13-23-10-5-2-6-11-23/h1,3-4,7-9,12,15H,2,5-6,10-11,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,11,23,24,9,10,19,20,25,7,8,21,12,13,22,17,18,15,14,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1/rA:48OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s1s12;s1s5;s14;s2s4s15;s15;s4s5;s17;s17;s4;s6s18;s19;s20;s6s21;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2421495 0.1087818 0.0778336</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= 20100 NPrTT= 102990 LenC2= 16077 LenP2D= 48920.</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= 304 RedAO= T EigKep= 9.70D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 286 287 287 287 287 MxSgAt= 48 MxSgA2= 48.</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">-1142.81429436625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.79706867425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017225691997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.89042295578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093354281526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.10076510855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.789657847231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.05759183072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.956826722169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.52461872760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.532973103119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.16918386112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.644565133516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.22957705160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060393190485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26077101733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031193965725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26475890353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003987886202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26537101536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000612111834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26545514716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084131795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26547787099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022723834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26566885748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190986491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567132051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002463023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26566612010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005200401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567632675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010206643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567709016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000763409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567711839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567711987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567712028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.26567712026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1143.26567712</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.137725811508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.022227708602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.560935630361e+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=      300046 IEndB=      300046 NGot=   939524096 MDV=   939333411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333411 LenY=   939240554</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523308 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= 660000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 1.34D+03 2.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 5.47D+02 3.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 2.27D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.06D-03 4.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 4.83D-07 4.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 4.29D-11 4.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 6.01D-15 7.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 688 with 147 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 280.34 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">313.098 -27.181 379.959 21.907 2.666 147.962</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">606.847 -66.146 781.657 67.725 12.764 258.091</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">PT7071.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T19:31:19.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.81048 -18.74882 -14.10381 -14.03710 -14.02117 -13.99248 -10.02108 -10.01995 -10.01662 -9.97913 -9.97097 -9.96387 -9.95456 -9.93925 -9.92626 -9.92033 -9.91969 -9.91961 -9.90308 -9.90134 -9.90034 -9.89992 -9.89783 -9.89285 -9.89238 -9.89197 -1.00003 -0.98026 -0.93724 -0.88742 -0.86024 -0.84475 -0.77844 -0.74578 -0.72968 -0.72523 -0.68507 -0.68058 -0.67973 -0.66863 -0.63506 -0.63078 -0.60565 -0.58165 -0.56258 -0.54983 -0.54790 -0.53737 -0.51515 -0.51395 -0.49799 -0.49238 -0.47031 -0.46311 -0.45142 -0.44118 -0.43878 -0.43638 -0.43147 -0.41368 -0.40574 -0.40127 -0.39341 -0.38930 -0.38504 -0.37794 -0.37334 -0.36877 -0.36757 -0.36077 -0.35946 -0.35650 -0.34866 -0.33888 -0.32769 -0.31973 -0.31280 -0.30908 -0.30358 -0.30094 -0.29364 -0.29213 -0.28296 -0.27457 -0.27253 -0.25820 -0.24273 -0.23305 -0.23217 -0.22929 -0.21730 -0.19242 -0.16842</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.12048 -0.08971 -0.04339 -0.03441 -0.02903 0.02070 0.03824 0.07313 0.07468 0.08127 0.08827 0.09302 0.09728 0.09873 0.10144 0.10705 0.11268 0.11864 0.12269 0.12569 0.12612 0.13126 0.13207 0.14166 0.14248 0.14606 0.15350 0.15648 0.16083 0.16227 0.16811 0.17489 0.17842 0.18294 0.18594 0.18921 0.19289 0.19850 0.20002 0.20377 0.21061 0.21417 0.21607 0.21862 0.22183 0.22814 0.23052 0.23407 0.23973 0.24601 0.24816 0.25331 0.25826 0.26795 0.27488 0.28262 0.28587 0.28659 0.28875 0.29177 0.29758 0.30492 0.30696 0.31253 0.31562 0.32320 0.32538 0.33127 0.33516 0.33759 0.34511 0.35119 0.35285 0.35570 0.35797 0.36271 0.36617 0.37028 0.37469 0.38451 0.38515 0.38922 0.39440 0.39768 0.40691 0.40938 0.41460 0.42280 0.42804 0.42937 0.43566 0.43941 0.44639 0.44957 0.45481 0.46711 0.46792 0.47289 0.48625 0.48853 0.49829 0.50282 0.51538 0.52010 0.52433 0.53591 0.53971 0.54611 0.55283 0.56002 0.58309 0.59100 0.59886 0.61029 0.62835 0.63581 0.63851 0.65224 0.67267 0.68182 0.69250 0.69560 0.71523 0.72962 0.74286 0.76093 0.77732 0.80102 0.81869 0.82483 0.83090 0.83887 0.84107 0.85065 0.87062 0.87545 0.89097 0.91079 0.91402 0.91845 0.93269 0.94174 0.94838 0.95122 0.95772 0.96782 0.98443 0.98472 0.99785 0.99965 1.00401 1.03158 1.05358 1.07804 1.08150 1.09467 1.10208 1.11315 1.11877 1.13397 1.13639 1.13940 1.14926 1.16326 1.17634 1.17994 1.18924 1.19680 1.21724 1.22099 1.23650 1.26949 1.29489 1.32891 1.34471 1.36252 1.37578 1.40340 1.45344 1.48577 1.50809 1.52787 1.57749 1.70231 1.81489 22.27651 22.36459 22.37302 22.46464 22.47577 22.52884 22.56147 22.57528 22.58063 22.58716 22.59648 22.59941 22.62215 22.64150 22.66790 22.66990 22.67376 22.68854 22.73576 22.78427 31.42602 31.49383 31.54283 31.55081 41.53405 41.58185</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.265940 -0.271596 -0.082523 -0.247111 -0.054556 0.021714 -0.364042 -0.372013 -0.392006 -0.385408 -0.399226 -0.361728 -0.274772 0.112883 -0.074327 0.192899 0.366773 0.173849 -0.360831 -0.354261 -0.067835 -0.362820 -0.246015 -0.242581 -0.311286 -0.243428 0.178296 0.206858 0.212654 0.170266 0.193488 0.206197 0.204667 0.193777 0.216040 0.190116 0.207584 0.213612 0.240081 0.228241 0.267720 0.244746 0.295971 0.269301 0.225485 0.223079 0.250572 0.227437</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O 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="26">-0.265940 -0.271596 -0.082523 -0.247111 -0.054556 0.021714 0.021112 0.010907 0.007680 0.013036 0.006930 0.059468 0.193549 0.112883 -0.074327 0.192899 0.366773 0.173849 -0.093111 -0.109515 0.228137 -0.093518 -0.020530 -0.019502 -0.060715 -0.015992</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">-1.20437731e+00 -4.81723597e-02 1.26054995e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.13098018e+02 -2.71812559e+01 3.79959280e+02 2.19069962e+01 2.66604225e+00 1.47962309e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.5068 -0.0002 0.0004 0.0008 3.2128 4.4013 19.1701 23.0950 31.8960</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">2.9624 4.8927 4.7461 6.2345 4.0330 3.8540 4.6331 3.6153 4.9645 2.5056 6.6897 6.0380 4.8308 3.3414 1.8552 5.6407 6.1039 4.9775 3.0163 2.9067 4.6727 4.1204 2.3742 2.7984 3.6595 3.7942 2.9884 4.4058 4.5749 3.8304 4.0534 3.8573 5.5347 4.0456 6.3689 7.2769 9.3324 7.5208 1.7505 4.2133 6.6022 3.4214 3.7037 3.2672 1.2422 1.3981 5.3159 1.3328 1.2640 1.8772 1.9332 8.0596 4.3669 2.9804 1.4377 1.4489 1.3360 1.3110 1.3974 4.8728 1.4065 2.5319 2.9343 4.6309 2.1833 1.9047 1.9860 7.0746 2.7379 1.8373 1.5378 2.0580 2.2322 3.3834 1.3942 2.1966 1.9211 1.1783 1.1738 1.1278 2.2399 1.6397 1.2412 1.1956 4.6210 1.2372 1.4251 2.4392 2.1664 1.4697 1.4640 1.2950 1.4217 1.4679 1.4744 1.5685 3.4484 2.8486 1.9787 1.9004 3.0468 2.9928 1.0910 1.0878 1.0887 1.0885 1.1139 1.1045 1.1201 2.4636 9.0188 5.0219 5.7861 5.8383 6.1087 10.9195 1.0716 1.0700 1.0693 1.0627 1.0621 1.0607 1.0687 1.0838 1.0845 1.0940 1.0888 1.1034 1.1037 1.1086 1.0851 1.0904 1.0973 1.0922 1.0887 1.0937 1.0956 1.1000</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="48">15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">350.17428</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99995 0.01001 2.8E-4 -0.01001 0.99995 -0.00268 -3.0E-4 0.00267 1.0</matrix>
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.24215 0.10878 0.07783</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="138">27.43 33.22 45.65 54.68 77.22 94.64 116.37 140.00 157.56 179.95 231.69 244.31 270.52 302.07 343.28 374.09 400.85 402.99 430.29 470.82 509.79 542.36 551.30 575.90 594.42 632.47 646.69 665.04 686.12 735.87 765.79 803.45 811.73 844.55 885.65 930.03 953.64 966.41 997.53 1019.90 1030.83 1086.49 1094.28 1118.36 1138.34 1159.53 1175.21 1190.28 1212.47 1224.68 1230.27 1259.95 1293.94 1306.95 1309.60 1326.75 1373.13 1377.91 1398.46 1423.87 1427.39 1431.93 1438.77 1452.46 1494.22 1502.07 1508.67 1543.78 1564.11 1566.27 1582.39 1601.19 1617.34 1653.08 1655.67 1670.11 1684.92 1686.33 1690.38 1732.72 1759.23 1788.02 1813.02 1821.66 1824.27 1848.30 1862.48 1866.65 1870.50 1894.70 1912.51 1915.79 1931.40 1939.67 1945.78 1966.20 1976.28 1991.36 2006.60 2017.98 2047.84 2079.84 2088.75 2101.11 2102.62 2108.91 2112.51 2123.79 2131.58 2133.58 2149.42 2172.07 2270.98 2272.13 2314.66 2335.50 4067.11 4080.51 4175.34 4271.17 4297.32 4297.96 4350.19 4352.78 4359.55 4369.72 4374.12 4384.93 4397.80 4462.46 4494.35 4512.88 4540.30 4549.81 4571.08 4578.63 4586.34 4601.96</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.387817</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.410251</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.411195</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.333487</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1142.877860</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1142.855426</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1142.854482</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1142.932190</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">257.437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">88.425</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">163.550</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.454</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">36.304</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">255.659</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">83.793</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.729</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.349</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.718</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.361</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.677</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.276</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.869</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.508</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.278</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.020</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.538</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.880</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.438</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.247</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.044</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.781</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.813</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.662</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.542</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.533</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.422</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.274</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.730</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.566</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.147</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.519</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.051</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.506</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.027</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.470</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.962</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.442</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.916</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.384</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.828</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.362</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.797</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.820</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.334</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.760</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.301</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.719</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.867</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.225</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.630</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.179</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.582</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.121</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.527</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.109</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.516</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.060</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.473</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.999</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.424</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.976677e+25</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">24.989751</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">57.541029</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.197835e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">9.296304</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">21.405531</scalar>
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                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.257562e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.410882</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.366771</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.191675e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.282565</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.768727</scalar>
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                  </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">-3.0612 -0.1224 0.3204</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0804</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.3364 -154.4078 -151.9033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.7505 2.7882 -1.6566</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8795 -4.1920 -1.6875 -7.7505 2.7882 -1.6566</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-75.1727 113.5040 -1.0195 -9.6165 -48.9789 20.1933 -16.3258 -0.5970 4.4742 18.6400</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11787.4504 -5497.4982 -519.5042 -369.8702 60.1481 302.0599 -9.6773 14.2330 -6.9789 -2824.6880 -2113.3460 -1014.8191 38.2859 82.3478 8.5790</array>
                  </list>
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                        z3="0.505555"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.834397"
                        y3="-6.289419"
                        z3="-0.199837"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.23959999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22N4O2/c25-20-18(16-7-3-1-4-8-16)19(22-17-15-21-9-12-24(17)20)26-14-13-23-10-5-2-6-11-23/h1,3-4,7-9,12,15H,2,5-6,10-11,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,11,23,24,9,10,19,20,25,7,8,21,12,13,22,17,18,15,14,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1/rA:48OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s1s12;s1s5;s14;s2s4s15;s15;s4s5;s17;s17;s4;s6s18;s19;s20;s6s21;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
