<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266284</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.54075"
                        y3="-3.44411"
                        z3="-1.11564"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.48328"
                        y3="-0.95172"
                        z3="0.43723"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.14753"
                        y3="1.27567"
                        z3="-0.01147"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.16391"
                        y3="1.64487"
                        z3="-0.1987"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.8513"
                        y3="-0.5914"
                        z3="0.22818"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.75818"
                        y3="-0.36734"
                        z3="0.32181"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.52789"
                        y3="1.02472"
                        z3="0.05105"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.53337"
                        y3="0.09095"
                        z3="0.20828"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.21521"
                        y3="-2.38185"
                        z3="0.63731"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.05987"
                        y3="-0.88915"
                        z3="0.42955"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.12437"
                        y3="-0.01487"
                        z3="0.26754"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.90566"
                        y3="1.38247"
                        z3="-0.00189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.62398"
                        y3="1.89708"
                        z3="-0.10805"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.09689"
                        y3="-0.1439"
                        z3="0.23352"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.20626"
                        y3="-3.15289"
                        z3="-0.69703"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.44274"
                        y3="1.0702"
                        z3="-0.11236"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.23023"
                        y3="-0.32654"
                        z3="0.15396"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.22889"
                        y3="0.58983"
                        z3="0.01713"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.7938"
                        y3="0.83433"
                        z3="-0.00525"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.52132"
                        y3="-0.53734"
                        z3="0.3747"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.81144"
                        y3="0.74406"
                        z3="-0.09285"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.07928"
                        y3="2.29507"
                        z3="-0.16917"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.61185"
                        y3="-0.6559"
                        z3="0.17365"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.7351"
                        y3="1.60844"
                        z3="-0.23624"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.33729"
                        y3="-1.18641"
                        z3="0.29584"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-8.20132"
                        y3="1.28178"
                        z3="-0.21836"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.79765"
                        y3="-1.55619"
                        z3="0.32183"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.00006"
                        y3="-2.81267"
                        z3="1.30654"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.24198"
                        y3="-2.51016"
                        z3="1.16582"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.21483"
                        y3="-1.94436"
                        z3="0.6405"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.43724"
                        y3="2.95085"
                        z3="-0.30917"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.2322"
                        y3="-1.16663"
                        z3="0.45859"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.75917"
                        y3="-4.15916"
                        z3="-0.57289"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.67235"
                        y3="-2.60527"
                        z3="-1.49472"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.4697"
                        y3="1.85898"
                        z3="-0.22774"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.0865"
                        y3="-0.36064"
                        z3="-0.55184"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.06888"
                        y3="-0.04401"
                        z3="1.19102"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.5574"
                        y3="-1.61693"
                        z3="0.57148"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.95863"
                        y3="2.6098"
                        z3="-0.37301"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.71608"
                        y3="1.97853"
                        z3="-1.0072"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.77992"
                        y3="3.33263"
                        z3="-0.36899"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.70474"
                        y3="2.31112"
                        z3="0.73461"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.87603"
                        y3="2.66546"
                        z3="-0.43727"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.16673"
                        y3="-2.24269"
                        z3="0.49734"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.77696"
                        y3="1.11659"
                        z3="0.70402"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.22315"
                        y3="2.36023"
                        z3="-0.42134"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.74632"
                        y3="0.78951"
                        z3="-1.03693"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.51233"
                        y3="-2.59754"
                        z3="0.5224"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.44178"
                        y3="-1.23531"
                        z3="1.15263"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.41114"
                        y3="-1.56256"
                        z3="-0.59013"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.0064"
                        y3="-2.6161"
                        z3="-1.37388"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
               </bondArray>
               <formula concise="C22H24N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.26159999999976</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/C22H24N4O/c1-13-9-17-18(10-14(13)2)24-21(23-17)5-6-22-25-19-11-15(3)16(4)12-20(19)26(22)7-8-27/h5-6,9-12,23,27H,7-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,22,20,19,14,9,15,24,25,13,10,21,23,12,11,16,17,7,6,18,8,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:51ONN2NN2C3C3C3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2s3;s2;s6;s10;s11;s7s12;s8;s1s9;s4;s5s16;s4s5;s14s18;s11;;s12;s21;s16s21;s17s23;s21;s23;s9;s9;s10;s13;s14;s15;s15;s19;s20;s20;s20;s4;s22;s22;s22;s24;s25;s26;s26;s26;s27;s27;s27;s1;/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-5020.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=000266284.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">000266284</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 24 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">15 51 6 8 9 7 8 16 18 39 17 18 7 10 13 14 15 28 29 11 30 12 20 13 22 31 19 32 33 34 17 24 25 19 35 36 37 38 23 24 26 40 41 42 25 27 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4286 0.9844 1.4072 1.429 1.4687 1.4044 1.3524 1.4047 1.4262 1.0018 1.4061 1.3518 1.4367 1.4065 1.4099 1.4558 1.5411 1.1178 1.1149 1.387 1.0872 1.4398 1.4953 1.3852 1.4961 1.0889 1.3443 1.0977 1.1081 1.1051 1.4377 1.4054 1.4089 1.4559 1.0975 1.0996 1.0998 1.098 1.439 1.3879 1.4955 1.0991 1.0982 1.0992 1.386 1.4962 1.0852 1.0888 1.0997 1.0976 1.0997 1.0982 1.0991 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">15 6 6 8 7 16 16 18 17 2 2 7 3 3 6 2 2 3 2 2 2 15 15 28 6 6 11 10 10 12 11 11 13 7 7 12 8 8 19 1 1 1 9 9 33 4 4 17 5 5 16 4 4 5 14 14 18 11 11 11 36 36 37 23 23 24 12 12 12 40 40 41 21 21 25 16 16 21 17 17 23 21 21 21 45 45 46 23 23 23 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">51 8 9 9 8 18 39 39 18 7 10 10 6 13 13 3 14 14 15 28 29 28 29 29 11 30 30 12 20 20 13 22 22 12 31 31 19 32 32 9 33 34 33 34 34 17 24 24 16 25 25 5 19 19 18 35 35 36 37 38 37 38 38 24 26 26 40 41 42 41 42 42 25 27 27 21 43 43 23 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">110.3193 106.6248 125.5141 127.6611 106.4146 106.5551 126.2492 127.1949 106.1829 105.8199 132.6964 121.4824 109.8202 130.4329 119.7468 111.3058 122.3754 126.3158 111.7325 109.1897 109.6316 109.2459 110.3521 106.5447 117.8708 120.4545 121.6733 121.1335 119.2345 119.632 121.0271 119.589 119.3838 118.7391 119.0974 122.1635 122.2285 116.7234 121.0481 110.5036 102.9794 109.9266 111.0806 112.325 109.6291 105.9182 132.4598 121.622 109.7392 130.5632 119.6976 111.6045 121.3106 127.0847 121.8792 121.3142 116.8065 111.3249 111.1977 112.7744 107.304 106.9851 106.9571 121.1628 119.6194 119.2178 111.3516 112.5084 111.3057 106.9353 107.5444 106.9119 121.0823 119.5913 119.3264 117.7432 120.5834 121.6735 118.6921 119.1853 122.1226 111.2266 112.7855 111.2282 106.9944 107.3171 106.9956 112.5044 111.3248 111.3263 106.9202 106.9209 107.5618</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">51 51 51 8 8 9 9 6 6 9 9 6 6 6 8 8 8 8 8 7 7 18 18 39 39 16 16 39 39 18 18 17 17 2 2 10 10 2 2 7 7 3 3 6 6 2 2 3 3 2 2 2 28 28 28 29 29 29 6 6 30 30 10 10 20 20 10 10 10 12 12 12 11 11 22 22 11 11 11 13 13 13 8 8 32 32 4 4 24 24 4 4 17 17 5 5 16 16 4 4 5 5 24 24 26 26 23 23 26 26 23 23 23 24 24 24 21 21 27 27 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">15 15 15 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 8 8 16 16 16 16 18 18 18 18 17 17 18 18 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 20 20 20 20 20 20 13 13 13 13 22 22 22 22 22 22 19 19 19 19 17 17 17 17 24 24 24 24 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 26 26 25 25 25 25 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">9 33 34 7 10 7 10 3 14 3 14 15 28 29 15 28 29 6 13 2 14 17 24 17 24 5 19 5 19 16 25 4 19 3 13 3 13 11 30 11 30 12 31 12 31 19 32 19 32 1 33 34 1 33 34 1 33 34 12 20 12 20 13 22 13 22 36 37 38 36 37 38 7 31 7 31 40 41 42 40 41 42 18 35 18 35 5 25 5 25 21 43 21 43 23 44 23 44 14 35 14 35 25 27 25 27 16 43 16 43 45 46 47 45 46 47 17 44 17 44 48 49 50 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-68.7702 172.5268 55.7672 1.1155 -179.3101 176.2937 -4.1319 -1.2595 179.3365 -176.3013 4.2947 -84.4534 36.5073 152.884 89.7071 -149.3322 -32.9555 -0.1034 179.7852 0.8368 -179.7879 -0.0613 179.9755 -179.7434 0.2934 0.0647 179.9458 179.7428 -0.3761 -0.0017 179.9911 -0.0387 -179.9113 -0.6569 179.4406 179.7099 -0.1926 -179.4369 0.1317 0.0829 179.6515 -179.6876 0.3535 0.1918 -179.7672 -178.8168 1.1798 1.8724 -178.131 80.633 -165.7174 -42.5224 -40.2951 73.3546 -163.4505 -157.1165 -43.4669 79.7281 0.0212 -179.9457 -179.5418 0.4914 -0.0173 179.9353 179.9494 -0.098 120.8294 -119.5748 0.564 -59.1379 60.4578 -179.4034 -0.0911 179.8665 179.9562 -0.0862 60.0278 -179.9365 -59.9631 -120.0188 0.0169 119.9902 179.7707 -0.1891 -0.2257 179.8145 0.0406 -179.953 -179.9913 0.0151 179.9491 -0.0518 -0.0093 179.9898 179.9965 0.0036 -0.0114 179.9957 178.1132 -1.9253 -2.0254 177.9362 0.003 -179.9989 -179.9965 0.0016 0.0004 -179.9987 179.9998 0.0008 59.7856 -179.9992 -59.7814 -120.2138 0.0013 120.2191 0.0027 179.9954 -179.9954 -0.0027 179.9953 -60.01 59.9987 -0.0065 119.9881 -120.0032</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 15939 LenP2D= 48734.</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= 318 RedAO= T EigKep= 3.25D-04 NBF= 318</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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 7 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="147">0.00260 0.00584 0.00792 0.00817 0.00818 0.00826 0.00838 0.01223 0.01339 0.01351 0.01459 0.01465 0.01476 0.01509 0.01510 0.01551 0.01553 0.01640 0.01714 0.01727 0.01774 0.01793 0.01808 0.01858 0.01887 0.01900 0.02073 0.02073 0.02086 0.02127 0.02130 0.02135 0.02140 0.02155 0.02826 0.03887 0.04478 0.05043 0.05354 0.05905 0.07127 0.07146 0.07154 0.07162 0.07174 0.07177 0.07177 0.07179 0.09516 0.11884 0.12597 0.13196 0.13969 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16028 0.16066 0.16193 0.17059 0.21991 0.22054 0.22104 0.22418 0.23040 0.23130 0.23938 0.23981 0.24209 0.24504 0.24897 0.24999 0.25000 0.25000 0.25000 0.25000 0.25002 0.25007 0.25123 0.25530 0.25827 0.28824 0.31847 0.32316 0.32766 0.32786 0.32827 0.32868 0.33038 0.33361 0.33707 0.33711 0.33720 0.33735 0.33771 0.33778 0.33781 0.33801 0.33881 0.33899 0.33933 0.33948 0.33979 0.34238 0.34946 0.35042 0.35150 0.35248 0.35430 0.35524 0.35970 0.36679 0.37513 0.38853 0.38959 0.39696 0.39991 0.41602 0.41678 0.42001 0.42255 0.42517 0.43567 0.43939 0.44453 0.44867 0.46597 0.46724 0.47383 0.47478 0.48846 0.50765 0.51426 0.52495 0.56279</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.80632223D-07.</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">0.00100356 0.00000091</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000116 0.00000088</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 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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</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">0.000111 0.000022 0.008937 0.001003</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.724398e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 24 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">15 51 6 8 9 7 8 16 18 39 17 18 7 10 13 14 15 28 29 11 30 12 20 13 22 31 19 32 33 34 17 24 25 19 35 36 37 38 23 24 26 40 41 42 25 27 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4661 0.9915 1.4052 1.4203 1.4711 1.4018 1.3597 1.3982 1.4115 1.0184 1.4047 1.3583 1.4367 1.4107 1.4151 1.4467 1.5442 1.1045 1.1044 1.4134 1.095 1.4455 1.5186 1.41 1.5192 1.0947 1.3736 1.0958 1.103 1.1099 1.4387 1.4085 1.4149 1.4463 1.0972 1.1073 1.1073 1.1031 1.4452 1.4132 1.5186 1.1073 1.103 1.1073 1.4102 1.5193 1.0956 1.0946 1.1073 1.1033 1.1072 1.103 1.1073 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">15 6 6 8 7 16 16 18 17 2 2 7 3 3 6 2 2 3 2 2 2 15 15 28 6 6 11 10 10 12 11 11 13 7 7 12 8 8 19 1 1 1 9 9 33 4 4 17 5 5 16 4 4 5 14 14 18 11 11 11 36 36 37 23 23 24 12 12 12 40 40 41 21 21 25 16 16 21 17 17 23 21 21 21 45 45 46 23 23 23 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">51 8 9 9 8 18 39 39 18 7 10 10 6 13 13 3 14 14 15 28 29 28 29 29 11 30 30 12 20 20 13 22 22 12 31 31 19 32 32 9 33 34 33 34 34 17 24 24 16 25 25 5 19 19 18 35 35 36 37 38 37 38 38 24 26 26 40 41 42 41 42 42 25 27 27 21 43 43 23 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">109.3896 106.7708 125.6793 127.5394 105.4297 107.883 126.7426 125.3743 105.3695 105.4217 132.5868 121.9886 110.542 130.095 119.3627 111.8297 122.7018 125.4684 112.8529 108.1708 109.2802 108.9698 109.8997 107.5119 118.1289 121.8112 120.0585 120.619 119.4077 119.9728 120.3659 119.8689 119.7651 119.5342 119.659 120.8068 122.8392 119.4227 117.7376 112.3247 104.8232 111.4011 109.3277 110.0273 108.7463 104.7161 133.2771 122.0068 110.6099 130.0968 119.2933 111.4215 121.9123 126.6662 122.864 118.4239 118.712 111.6964 111.62 111.2777 106.5607 107.6899 107.7543 120.5686 119.9642 119.4672 111.7825 111.0526 111.7368 107.693 106.6415 107.6966 120.4104 119.8598 119.7298 118.2008 121.8296 119.9697 119.5201 119.7017 120.7782 111.6442 111.3094 111.6526 107.701 106.5738 107.7167 111.0429 111.7679 111.789 107.6691 107.6761 106.6561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">51 51 51 8 8 9 9 6 6 9 9 6 6 6 8 8 8 8 8 7 7 18 18 39 39 16 16 39 39 18 18 17 17 2 2 10 10 2 2 7 7 3 3 6 6 2 2 3 3 2 2 2 28 28 28 29 29 29 6 6 30 30 10 10 20 20 10 10 10 12 12 12 11 11 22 22 11 11 11 13 13 13 8 8 32 32 4 4 24 24 4 4 17 17 5 5 16 16 4 4 5 5 24 24 26 26 23 23 26 26 23 23 23 24 24 24 21 21 27 27 21 21 21 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">15 15 15 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 8 8 16 16 16 16 18 18 18 18 17 17 18 18 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 20 20 20 20 20 20 13 13 13 13 22 22 22 22 22 22 19 19 19 19 17 17 17 17 24 24 24 24 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 26 26 25 25 25 25 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">9 33 34 7 10 7 10 3 14 3 14 15 28 29 15 28 29 6 13 2 14 17 24 17 24 5 19 5 19 16 25 4 19 3 13 3 13 11 30 11 30 12 31 12 31 19 32 19 32 1 33 34 1 33 34 1 33 34 12 20 12 20 13 22 13 22 36 37 38 36 37 38 7 31 7 31 40 41 42 40 41 42 18 35 18 35 5 25 5 25 21 43 21 43 23 44 23 44 14 35 14 35 25 27 25 27 16 43 16 43 45 46 47 45 46 47 17 44 17 44 48 49 50 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-64.232 177.1624 59.7249 0.7813 -179.8515 179.6669 -0.9658 -0.7068 179.1675 -179.5652 0.309 -88.7463 31.8911 148.6557 89.9081 -149.4545 -32.6899 0.2118 -179.9694 0.3034 -179.5667 -0.0151 179.9488 -179.9265 0.0373 0.0225 -179.977 179.9355 -0.0641 0.0096 -179.9612 -0.0195 179.98 -0.6347 179.5243 179.9146 0.0736 -179.1169 1.3087 0.1639 -179.4104 179.968 0.0685 -0.2267 179.8738 179.6066 -0.6604 -0.5368 179.1963 67.5775 -176.5029 -57.14 -52.6025 63.3171 -177.3199 -170.1716 -54.252 65.1109 -0.248 179.9922 179.3341 -0.4257 0.0987 -179.8578 179.8572 -0.0993 120.442 -120.3705 0.0506 -59.3194 59.8681 -179.7107 0.1435 -179.9582 -179.8999 -0.0016 59.8968 -179.8041 -59.5315 -120.06 0.2391 120.5117 179.7289 -0.1296 -0.0084 -179.8669 0.0037 179.978 -179.9653 0.0091 -179.935 0.0476 0.0238 -179.9936 179.9263 -0.0622 -0.0423 179.9692 179.8694 -0.2724 -0.13 179.7281 -0.0095 179.9799 -179.9857 0.0037 -0.0235 179.9936 179.9528 -0.0301 59.9071 -179.7012 -59.2838 -120.0694 0.3223 120.7398 0.0427 -179.9689 -179.9467 0.0418 179.8868 -59.8611 59.6116 -0.1237 120.1283</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.540753"
                                 y3="-3.444111"
                                 z3="-1.11564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.483283"
                                 y3="-0.951722"
                                 z3="0.437234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.147529"
                                 y3="1.275667"
                                 z3="-0.011467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.163907"
                                 y3="1.644865"
                                 z3="-0.198696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.851298"
                                 y3="-0.591399"
                                 z3="0.228178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.758175"
                                 y3="-0.367343"
                                 z3="0.321805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.527889"
                                 y3="1.024717"
                                 z3="0.05105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.533369"
                                 y3="0.090945"
                                 z3="0.208281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.215212"
                                 y3="-2.381849"
                                 z3="0.637312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.059871"
                                 y3="-0.889154"
                                 z3="0.429554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.124367"
                                 y3="-0.01487"
                                 z3="0.267539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.905658"
                                 y3="1.382467"
                                 z3="-0.001894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.623983"
                                 y3="1.897075"
                                 z3="-0.108047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.096889"
                                 y3="-0.143902"
                                 z3="0.23352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.20626"
                                 y3="-3.152887"
                                 z3="-0.697032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.442744"
                                 y3="1.070199"
                                 z3="-0.112357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.230228"
                                 y3="-0.326537"
                                 z3="0.153959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.228887"
                                 y3="0.589833"
                                 z3="0.017126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.793796"
                                 y3="0.834326"
                                 z3="-0.00525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.521317"
                                 y3="-0.537335"
                                 z3="0.374697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.811444"
                                 y3="0.744057"
                                 z3="-0.092851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.079279"
                                 y3="2.295065"
                                 z3="-0.169172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.611853"
                                 y3="-0.655896"
                                 z3="0.173647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.735104"
                                 y3="1.608437"
                                 z3="-0.236244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.337285"
                                 y3="-1.186409"
                                 z3="0.29584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.201319"
                                 y3="1.281779"
                                 z3="-0.218356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.797647"
                                 y3="-1.556188"
                                 z3="0.321831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.00006"
                                 y3="-2.81267"
                                 z3="1.306539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.241976"
                                 y3="-2.510161"
                                 z3="1.165816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.214829"
                                 y3="-1.944361"
                                 z3="0.640497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.437245"
                                 y3="2.950854"
                                 z3="-0.309174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.232196"
                                 y3="-1.166633"
                                 z3="0.458591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.75917"
                                 y3="-4.159162"
                                 z3="-0.572892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.672345"
                                 y3="-2.605272"
                                 z3="-1.494721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.469703"
                                 y3="1.85898"
                                 z3="-0.22774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.086503"
                                 y3="-0.36064"
                                 z3="-0.551837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.06888"
                                 y3="-0.044009"
                                 z3="1.191024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.557404"
                                 y3="-1.616932"
                                 z3="0.571481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.958626"
                                 y3="2.609797"
                                 z3="-0.37301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.716082"
                                 y3="1.978529"
                                 z3="-1.007203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.779922"
                                 y3="3.332626"
                                 z3="-0.368992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.704735"
                                 y3="2.311122"
                                 z3="0.734612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.876034"
                                 y3="2.665458"
                                 z3="-0.437267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.166725"
                                 y3="-2.242685"
                                 z3="0.497343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.776958"
                                 y3="1.116594"
                                 z3="0.704024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.223154"
                                 y3="2.360229"
                                 z3="-0.421341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.746323"
                                 y3="0.789512"
                                 z3="-1.036932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.512328"
                                 y3="-2.597539"
                                 z3="0.522396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.441781"
                                 y3="-1.235307"
                                 z3="1.152627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.411143"
                                 y3="-1.562556"
                                 z3="-0.590129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.006398"
                                 y3="-2.6161"
                                 z3="-1.37388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.26159999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N4O/c1-13-9-17-18(10-14(13)2)24-21(23-17)5-6-22-25-19-11-15(3)16(4)12-20(19)26(22)7-8-27/h5-6,9-12,23,27H,7-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,22,20,19,14,9,15,24,25,13,10,21,23,12,11,16,17,7,6,18,8,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:51ONN2NN2C3C3C3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2s3;s2;s6;s10;s11;s7s12;s8;s1s9;s4;s5s16;s4s5;s14s18;s11;;s12;s21;s16s21;s17s23;s21;s23;s9;s9;s10;s13;s14;s15;s15;s19;s20;s20;s20;s4;s22;s22;s22;s24;s25;s26;s26;s26;s27;s27;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5431005 0.0584246 0.0534485</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-9.96865 -9.96576 -9.95359 -9.95260 -9.94103 -9.93963 -9.92275 -9.92273 -9.91630 -9.91532 -9.91130 -9.90985 -9.90646 -9.90535 -9.90416 -9.90318 -9.89550 -9.89432 -9.88912 -9.88888 -9.88609 -9.88528 -0.94774 -0.93129 -0.92867 -0.81791 -0.80398 -0.78400 -0.78157 -0.74081 -0.71028 -0.70119 -0.69628 -0.68828 -0.68307 -0.63972 -0.63012 -0.62951 -0.60580 -0.59693 -0.57425 -0.56294 -0.54278 -0.53611 -0.52772 -0.51960 -0.49701 -0.47990 -0.47588 -0.46968 -0.44958 -0.43984 -0.42870 -0.42590 -0.42079 -0.40633 -0.39776 -0.39617 -0.39301 -0.39050 -0.38879 -0.38331 -0.38051 -0.37768 -0.37388 -0.36352 -0.35607 -0.35567 -0.35532 -0.34354 -0.34223 -0.33792 -0.33669 -0.32732 -0.30978 -0.30936 -0.30860 -0.30561 -0.30543 -0.29278 -0.28075 -0.27192 -0.26589 -0.25063 -0.22912 -0.21573 -0.21318 -0.20634 -0.19925 -0.19499 -0.17486</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.09059 -0.03352 -0.01886 -0.01243 -0.01011 0.02346 0.04882 0.05545 0.06617 0.07903 0.08251 0.08535 0.09109 0.09804 0.10141 0.10495 0.11032 0.11753 0.11791 0.11893 0.11941 0.12105 0.12515 0.13050 0.13504 0.14379 0.14584 0.14828 0.14907 0.15121 0.15612 0.16292 0.16674 0.16889 0.16988 0.17324 0.17911 0.18821 0.19698 0.20132 0.20285 0.20433 0.20861 0.21838 0.22151 0.22918 0.23361 0.23932 0.23958 0.24193 0.24732 0.25064 0.25384 0.26107 0.26485 0.27055 0.27668 0.27954 0.28605 0.29022 0.29073 0.29467 0.29665 0.30827 0.31068 0.32105 0.32387 0.32731 0.33099 0.33718 0.34416 0.34690 0.35624 0.36048 0.36460 0.36536 0.36909 0.37305 0.37891 0.38245 0.38835 0.39020 0.39546 0.39987 0.40303 0.40624 0.40760 0.40813 0.41246 0.41460 0.42121 0.42646 0.43235 0.43827 0.44018 0.45330 0.45526 0.46424 0.46785 0.47510 0.47651 0.48026 0.48411 0.49050 0.49840 0.50208 0.50672 0.52422 0.52859 0.53669 0.53729 0.55288 0.55790 0.56738 0.57305 0.59127 0.60523 0.61245 0.62120 0.63525 0.64419 0.64738 0.65044 0.65492 0.66275 0.68393 0.68611 0.69266 0.69968 0.70451 0.71523 0.73044 0.75675 0.76137 0.78472 0.80576 0.82617 0.83539 0.84529 0.85696 0.86491 0.86803 0.88177 0.89208 0.89283 0.92620 0.93852 0.94767 0.95691 0.96328 0.97696 0.97970 0.98994 1.00443 1.01717 1.01750 1.02855 1.03792 1.04676 1.05498 1.06005 1.06935 1.07433 1.08227 1.08987 1.09636 1.10499 1.10634 1.11360 1.11825 1.12930 1.14025 1.16417 1.16852 1.16963 1.17169 1.17952 1.22219 1.22495 1.23585 1.24423 1.28422 1.31771 1.33723 1.34984 1.38556 1.38718 1.40174 1.42512 1.42968 1.46096 1.50080 1.56385 1.59037 1.66163 22.30404 22.36454 22.45069 22.46950 22.50464 22.54400 22.55713 22.59692 22.60610 22.61864 22.62486 22.63547 22.63953 22.65548 22.65890 22.69012 22.69564 22.72761 22.74094 22.76888 22.81357 22.81917 31.49690 31.52554 31.58744 31.60333 41.48310</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.3878 -152.6463 -164.1832</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.9180 79.9719 -20.4721 -64.4137 66.6527 -4.1475 6.8579 3.7215 8.9867 -9.6910</array>
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                  </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>
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                                 z3="-1.296465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
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                                 y3="-0.969173"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="2.15249"
                                 y3="1.26365"
                                 z3="-0.024467">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="1.627543"
                                 z3="-0.181636">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                              <property dictRef="g:atomicType">
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.894009"
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a14"
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                                 y3="-0.173691"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="2.163482"
                                 y3="-3.235203"
                                 z3="-0.616429">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.109962">
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                              </property>
                           </atom>
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                                 id="a17"
                                 x3="-4.219344"
                                 y3="-0.322625"
                                 z3="0.145443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.222299"
                                 y3="0.586781"
                                 z3="0.024971">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.795573"
                                 y3="0.823627"
                                 z3="0.013253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.588825"
                                 y3="-0.533719"
                                 z3="0.384884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.835581"
                                 y3="0.751893"
                                 z3="-0.100609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.120513"
                                 y3="2.33839"
                                 z3="-0.160845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.637084"
                                 y3="-0.656444"
                                 z3="0.156072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.72925"
                                 y3="1.621023"
                                 z3="-0.234243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.334615"
                                 y3="-1.183421"
                                 z3="0.276674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-8.242671"
                                 y3="1.308653"
                                 z3="-0.228313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-7.838034"
                                 y3="-1.576189"
                                 z3="0.297348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.055107"
                                 y3="-2.78333"
                                 z3="1.310769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="1.299331"
                                 y3="-2.489401"
                                 z3="1.24423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.267827"
                                 y3="-1.959732"
                                 z3="0.610207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.443768"
                                 y3="2.954116"
                                 z3="-0.315146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-0.248214"
                                 y3="-1.187988"
                                 z3="0.390647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.901538"
                                 y3="-4.27515"
                                 z3="-0.358604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.38173"
                                 y3="-2.827055"
                                 z3="-1.29042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.431955"
                                 y3="1.843139"
                                 z3="-0.166308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.168453"
                                 y3="-0.357633"
                                 z3="-0.542033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.143453"
                                 y3="-0.035295"
                                 z3="1.203424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.597425"
                                 y3="-1.618529"
                                 z3="0.584602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.918023"
                                 y3="2.603872"
                                 z3="-0.350631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.776287"
                                 y3="2.035493"
                                 z3="-1.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.780494"
                                 y3="3.369253"
                                 z3="-0.356318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.755487"
                                 y3="2.359666"
                                 z3="0.746031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.891053"
                                 y3="2.686958"
                                 z3="-0.42886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.177308"
                                 y3="-2.249186"
                                 z3="0.470541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.832248"
                                 y3="1.144276"
                                 z3="0.694448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.227961"
                                 y3="2.393575"
                                 z3="-0.428186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.801466"
                                 y3="0.82203"
                                 z3="-1.051017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.520875"
                                 y3="-2.61521"
                                 z3="0.488034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.496069"
                                 y3="-1.266998"
                                 z3="1.132545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.464078"
                                 y3="-1.577997"
                                 z3="-0.616039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.738888"
                                 y3="-2.431185"
                                 z3="-1.601005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.26159999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N4O/c1-13-9-17-18(10-14(13)2)24-21(23-17)5-6-22-25-19-11-15(3)16(4)12-20(19)26(22)7-8-27/h5-6,9-12,23,27H,7-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,22,20,19,14,9,15,24,25,13,10,21,23,12,11,16,17,7,6,18,8,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:51ONN2NN2C3C3C3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2s3;s2;s6;s10;s11;s7s12;s8;s1s9;s4;s5s16;s4s5;s14s18;s11;;s12;s21;s16s21;s17s23;s21;s23;s9;s9;s10;s13;s14;s15;s15;s19;s20;s20;s20;s4;s22;s22;s22;s24;s25;s26;s26;s26;s27;s27;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5389669 0.0580250 0.0531316</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= 293 293 294 294 295 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 22155 NPrTT= 113214 LenC2= 15899 LenP2D= 48561.</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= 318 RedAO= T EigKep= 3.57D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 291 292 293 294 294 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.97979565070</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.14928453355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169488882845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.32370796825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174423434699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.38161571625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.942092252000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.37589736838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.994281652137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.46836704549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092469677103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47134893635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002981890866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47161917551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000270239153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47163188822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012712716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47164035631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008468089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47175010617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109749863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47176048320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010377024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47175826754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002215658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47176072959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002462049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47176080745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47176080821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47176080828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.47176080837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</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">-1145.47176081</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.140545921981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.062878868479e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.577837191441e+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=      325840 IEndB=      325840 NGot=   939524096 MDV=   939316339</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316339 LenY=   939214774</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.38009303e-01 5.93376042e-01 2.53467111e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024156689 -0.008144342 -0.009326057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000815034 0.005069139 0.000776009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000549874 0.006613865 -0.001948980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005836273 -0.029260174 0.005222680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000484661 -0.003381142 0.000794555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007468000 0.002415499 -0.000353155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011440598 -0.006827778 0.001539476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003135170 -0.006385288 0.002677785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009252506 -0.001493513 0.007676037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016982160 -0.008923378 0.001537711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006819173 0.007380702 -0.001358803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008436049 -0.003711734 0.000751963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017641980 0.002221513 -0.000598356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031736763 -0.017992935 0.004408299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009175134 -0.008808727 0.005330182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004463719 0.002293587 -0.000449683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011345071 0.008880388 -0.001375873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000243860 0.010539829 -0.002069692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030668038 0.015728127 -0.003913295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008785619 -0.003353394 0.000960661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006545895 -0.005928731 0.001004160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006862808 0.005921091 -0.001016687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007803491 0.003376567 -0.000750861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017399596 0.005055138 -0.000621336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016671107 -0.002570526 0.000749188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008730652 0.002981723 -0.000742615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006858765 -0.005772044 0.000981470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004906570 0.002601174 -0.006241424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005320247 0.002433143 -0.002950008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003555035 -0.005081676 0.001381485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744367 0.003664738 -0.000778212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004357099 0.003399490 -0.001254539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003991704 0.005029133 0.002083519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006995914 0.002573595 0.002757993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003518373 -0.001874281 0.000576024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004104767 0.001495102 -0.003208840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004047133 0.002546533 0.002434431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002068286 -0.003456333 0.000591344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004982126 0.013936366 -0.002485011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004902058 -0.001290464 -0.002859102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002978651 0.002373606 -0.000492766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004835558 -0.000199414 0.003147823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003429675 0.006427434 -0.001274148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000752565 -0.003736374 0.000678804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004167771 -0.001373899 0.003108084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002080978 0.003713707 -0.000656436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004059590 -0.002470938 -0.002493166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934533 -0.002420399 0.000508310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004932040 0.001341919 0.002785146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004853739 0.000222568 -0.003271434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003454449 0.004221808 -0.001972661</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031736763</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007334811</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">-1145.48173652816</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48178401225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047484088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48178013703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003875220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48178513242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004995392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48178522928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48178526827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48178527033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48178527061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48178527063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48178527059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1145.48178527</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.139836153346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.042137427939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.567869062195e+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=      325840 IEndB=      325840 NGot=   939524096 MDV=   939316339</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316339 LenY=   939214774</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="318">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string" dictRef="x:label" size="318">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.139836153346D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  <scalar dataType="xsd:string">PT4848S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 04:37:38 2018</scalar>
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="318">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                        z3="-0.3506314"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.7762875"
                        y3="2.03549265"
                        z3="-1.00008458"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.78049363"
                        y3="3.36925264"
                        z3="-0.35631799"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.75548696"
                        y3="2.35966628"
                        z3="0.74603078"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.89105321"
                        y3="2.68695817"
                        z3="-0.42885968"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.17730827"
                        y3="-2.2491857"
                        z3="0.47054091"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.83224841"
                        y3="1.14427595"
                        z3="0.6944482"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.22796098"
                        y3="2.3935751"
                        z3="-0.42818554"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.80146614"
                        y3="0.82203042"
                        z3="-1.05101711"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.52087535"
                        y3="-2.61521049"
                        z3="0.48803382"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.49606882"
                        y3="-1.2669981"
                        z3="1.13254525"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.46407806"
                        y3="-1.57799709"
                        z3="-0.6160387"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.73888813"
                        y3="-2.43118466"
                        z3="-1.60100481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.26159999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N4O/c1-13-9-17-18(10-14(13)2)24-21(23-17)5-6-22-25-19-11-15(3)16(4)12-20(19)26(22)7-8-27/h5-6,9-12,23,27H,7-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,22,20,19,14,9,15,24,25,13,10,21,23,12,11,16,17,7,6,18,8,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:51ONN2NN2C3C3C3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2s3;s2;s6;s10;s11;s7s12;s8;s1s9;s4;s5s16;s4s5;s14s18;s11;;s12;s21;s16s21;s17s23;s21;s23;s9;s9;s10;s13;s14;s15;s15;s19;s20;s20;s20;s4;s22;s22;s22;s24;s25;s26;s26;s26;s27;s27;s27;s1;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266284</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H24N4O)]</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="3.45868"
                        y3="-3.33222"
                        z3="-1.29646"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.5059"
                        y3="-0.96917"
                        z3="0.41368"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.15249"
                        y3="1.26365"
                        z3="-0.02447"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.15316"
                        y3="1.62754"
                        z3="-0.18164"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.84531"
                        y3="-0.60357"
                        z3="0.22493"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.77636"
                        y3="-0.37856"
                        z3="0.30527"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.52995"
                        y3="1.01206"
                        z3="0.04154"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.55439"
                        y3="0.06279"
                        z3="0.19708"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2408"
                        y3="-2.3924"
                        z3="0.67517"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.08324"
                        y3="-0.8976"
                        z3="0.41856"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.16965"
                        y3="-0.00608"
                        z3="0.26833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.94009"
                        y3="1.39578"
                        z3="0.00081"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.62591"
                        y3="1.89401"
                        z3="-0.11203"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.12724"
                        y3="-0.17369"
                        z3="0.21457"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.16348"
                        y3="-3.2352"
                        z3="-0.61643"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.43623"
                        y3="1.0765"
                        z3="-0.10996"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.21934"
                        y3="-0.32263"
                        z3="0.14544"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2223"
                        y3="0.58678"
                        z3="0.02497"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.79557"
                        y3="0.82363"
                        z3="0.01325"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.58882"
                        y3="-0.53372"
                        z3="0.38488"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.83558"
                        y3="0.75189"
                        z3="-0.10061"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.12051"
                        y3="2.33839"
                        z3="-0.16085"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.63708"
                        y3="-0.65644"
                        z3="0.15607"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.72925"
                        y3="1.62102"
                        z3="-0.23424"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.33462"
                        y3="-1.18342"
                        z3="0.27667"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-8.24267"
                        y3="1.30865"
                        z3="-0.22831"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.83803"
                        y3="-1.57619"
                        z3="0.29735"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.05511"
                        y3="-2.78333"
                        z3="1.31077"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.29933"
                        y3="-2.4894"
                        z3="1.24423"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.26783"
                        y3="-1.95973"
                        z3="0.61021"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.44377"
                        y3="2.95412"
                        z3="-0.31515"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.24821"
                        y3="-1.18799"
                        z3="0.39065"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.90154"
                        y3="-4.27515"
                        z3="-0.3586"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.38173"
                        y3="-2.82706"
                        z3="-1.29042"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.43196"
                        y3="1.84314"
                        z3="-0.16631"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.16845"
                        y3="-0.35763"
                        z3="-0.54203"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.14345"
                        y3="-0.0353"
                        z3="1.20342"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.59743"
                        y3="-1.61853"
                        z3="0.5846"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.91802"
                        y3="2.60387"
                        z3="-0.35063"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.77629"
                        y3="2.03549"
                        z3="-1.00008"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.78049"
                        y3="3.36925"
                        z3="-0.35632"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.75549"
                        y3="2.35967"
                        z3="0.74603"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.89105"
                        y3="2.68696"
                        z3="-0.42886"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.17731"
                        y3="-2.24919"
                        z3="0.47054"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.83225"
                        y3="1.14428"
                        z3="0.69445"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.22796"
                        y3="2.39358"
                        z3="-0.42819"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.80147"
                        y3="0.82203"
                        z3="-1.05102"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.52088"
                        y3="-2.61521"
                        z3="0.48803"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.49607"
                        y3="-1.2670"
                        z3="1.13255"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.46408"
                        y3="-1.5780"
                        z3="-0.61604"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.73889"
                        y3="-2.43119"
                        z3="-1.60101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
               </bondArray>
               <formula concise="C22H24N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.26159999999976</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/C22H24N4O/c1-13-9-17-18(10-14(13)2)24-21(23-17)5-6-22-25-19-11-15(3)16(4)12-20(19)26(22)7-8-27/h5-6,9-12,23,27H,7-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,22,20,19,14,9,15,24,25,13,10,21,23,12,11,16,17,7,6,18,8,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:51ONN2NN2C3C3C3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2s3;s2;s6;s10;s11;s7s12;s8;s1s9;s4;s5s16;s4s5;s14s18;s11;;s12;s21;s16s21;s17s23;s21;s23;s9;s9;s10;s13;s14;s15;s15;s19;s20;s20;s20;s4;s22;s22;s22;s24;s25;s26;s26;s26;s27;s27;s27;s1;/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-5874.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=000266284-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266284</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000188 0.000042 0.017240 0.006152</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.242939e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2188.9504066988</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H24N4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.471109"
                                 y3="3.22083"
                                 z3="1.295919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.486511"
                                 y3="0.856993"
                                 z3="-0.395005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.099165"
                                 y3="-1.366338"
                                 z3="0.062299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.211591"
                                 y3="-1.650065"
                                 z3="0.212152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.869876"
                                 y3="0.572515"
                                 z3="-0.213649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.747851"
                                 y3="0.248588"
                                 z3="-0.278814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.480328"
                                 y3="-1.135813"
                                 z3="-0.003201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.519374"
                                 y3="-0.158766"
                                 z3="-0.17112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.243063"
                                 y3="2.281604"
                                 z3="-0.669686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.062506"
                                 y3="0.747156"
                                 z3="-0.394126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.135275"
                                 y3="-0.159009"
                                 z3="-0.233799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.884422"
                                 y3="-1.554866"
                                 z3="0.04573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.562784"
                                 y3="-2.032513"
                                 z3="0.160387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.095937"
                                 y3="0.098696"
                                 z3="-0.193554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.175874"
                                 y3="3.136965"
                                 z3="0.6142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.486192"
                                 y3="-1.080715"
                                 z3="0.133023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.24808"
                                 y3="0.312706"
                                 z3="-0.134399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.264989"
                                 y3="-0.625113"
                                 z3="-0.001863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.841962"
                                 y3="-0.882984"
                                 z3="0.014801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.562345"
                                 y3="0.346458"
                                 z3="-0.352228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.88044"
                                 y3="-0.720642"
                                 z3="0.116008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.050417"
                                 y3="-2.513398"
                                 z3="0.218121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.660572"
                                 y3="0.682246"
                                 z3="-0.152807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.787389"
                                 y3="-1.60486"
                                 z3="0.259576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.350198"
                                 y3="1.188745"
                                 z3="-0.275507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.295878"
                                 y3="-1.255304"
                                 z3="0.245867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.847465"
                                 y3="1.618407"
                                 z3="-0.304655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.064265"
                                 y3="2.654717"
                                 z3="-1.307121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.304197"
                                 y3="2.387473"
                                 z3="-1.241459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.263205"
                                 y3="1.804676"
                                 z3="-0.594855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.36454"
                                 y3="-3.087945"
                                 z3="0.372575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.264088"
                                 y3="1.116838"
                                 z3="-0.379401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.929883"
                                 y3="4.178339"
                                 z3="0.346605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.386897"
                                 y3="2.746496"
                                 z3="1.290242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.49386"
                                 y3="-1.906134"
                                 z3="0.204155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.137573"
                                 y3="0.17008"
                                 z3="0.577371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.111028"
                                 y3="-0.167431"
                                 z3="-1.165193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.587427"
                                 y3="1.429194"
                                 z3="-0.56158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.99129"
                                 y3="-2.628226"
                                 z3="0.390301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.709058"
                                 y3="-2.212778"
                                 z3="1.055933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.694763"
                                 y3="-3.537317"
                                 z3="0.422088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.686687"
                                 y3="-2.552192"
                                 z3="-0.687266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.965366"
                                 y3="-2.666497"
                                 z3="0.463354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.176721"
                                 y3="2.250285"
                                 z3="-0.478543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.881235"
                                 y3="-1.090448"
                                 z3="-0.679492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.297654"
                                 y3="-2.338496"
                                 z3="0.455421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.84891"
                                 y3="-0.753115"
                                 z3="1.063092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.514556"
                                 y3="2.650864"
                                 z3="-0.503954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.508468"
                                 y3="1.311564"
                                 z3="-1.138373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.475108"
                                 y3="1.637661"
                                 z3="0.607433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.737335"
                                 y3="2.318492"
                                 z3="1.609027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.26159999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N4O/c1-13-9-17-18(10-14(13)2)24-21(23-17)5-6-22-25-19-11-15(3)16(4)12-20(19)26(22)7-8-27/h5-6,9-12,23,27H,7-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,22,20,19,14,9,15,24,25,13,10,21,23,12,11,16,17,7,6,18,8,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:51ONN2NN2C3C3C3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2s3;s2;s6;s10;s11;s7s12;s8;s1s9;s4;s5s16;s4s5;s14s18;s11;;s12;s21;s16s21;s17s23;s21;s23;s9;s9;s10;s13;s14;s15;s15;s19;s20;s20;s20;s4;s22;s22;s22;s24;s25;s26;s26;s26;s27;s27;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5389669 0.0580250 0.0531316</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= 22155 NPrTT= 113214 LenC2= 15899 LenP2D= 48561.</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= 318 RedAO= T EigKep= 3.57D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 292 292 292 294 294 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.01682322315</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.17651598280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159692759657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.33766568039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161149697587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.45979171609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.877873964298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.39400707559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.934215359496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48023497075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086227895164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48148937482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001254404064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48155434294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064968128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48158231880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027975860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48175929457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176975770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48176751368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008219110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48176010497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007408718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48176946615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009361187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48176973605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48176973916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48176973928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48176973938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.48176973942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1145.48176974</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.139836252772e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.042137558569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.567869129359e+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=      326368 IEndB=      326368 NGot=   402653184 MDV=   402444899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402444899 LenY=   402343334</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652352 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= 580000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 3.02D+03 5.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 4.32D+02 3.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 2.20D+00 1.65D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 7.94D-04 2.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.31D-07 4.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.25D-11 3.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 3.58D-15 3.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 734 with 156 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 384.42 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">752.700 -16.954 263.249 -5.352 -19.051 137.306</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1318.421 -20.173 544.946 -12.926 -59.837 226.779</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">PT8360.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 05:12:38 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-18.76547 -14.05875 -14.05275 -13.98500 -13.98415 -9.97001 -9.96780 -9.95674 -9.95396 -9.94413 -9.94178 -9.92495 -9.92463 -9.91841 -9.91762 -9.91488 -9.91480 -9.91058 -9.91035 -9.90782 -9.90678 -9.89824 -9.89797 -9.89333 -9.89214 -9.88979 -9.88976 -0.94087 -0.93372 -0.92925 -0.81971 -0.80451 -0.77777 -0.77532 -0.73788 -0.70947 -0.69898 -0.69013 -0.68474 -0.68179 -0.63961 -0.62820 -0.62704 -0.60500 -0.59747 -0.57408 -0.56263 -0.54300 -0.53426 -0.52683 -0.51935 -0.49754 -0.47987 -0.47282 -0.46771 -0.44953 -0.43805 -0.42581 -0.42400 -0.42004 -0.40473 -0.39798 -0.39292 -0.38959 -0.38850 -0.38572 -0.38072 -0.38050 -0.37518 -0.37177 -0.36241 -0.35659 -0.35236 -0.35192 -0.34283 -0.34087 -0.33876 -0.33780 -0.33151 -0.31071 -0.31000 -0.30777 -0.30392 -0.30327 -0.29225 -0.28314 -0.27259 -0.26631 -0.24876 -0.22970 -0.21823 -0.21670 -0.20786 -0.19823 -0.19426 -0.17474</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.09498 -0.03563 -0.02128 -0.01399 -0.01243 0.02253 0.04121 0.05051 0.06325 0.07848 0.08110 0.08356 0.09605 0.09708 0.09918 0.10469 0.11041 0.11430 0.11487 0.11506 0.11737 0.11890 0.12290 0.12981 0.13122 0.14078 0.14556 0.14605 0.14637 0.14925 0.15208 0.15856 0.16301 0.16701 0.16877 0.17302 0.17597 0.18434 0.19087 0.19943 0.19964 0.20104 0.20598 0.21683 0.21920 0.22442 0.23017 0.23823 0.24118 0.24196 0.24476 0.24923 0.25123 0.25902 0.26267 0.26877 0.27334 0.27888 0.28399 0.28489 0.28630 0.29308 0.29471 0.30691 0.31233 0.31510 0.31989 0.32159 0.32395 0.33344 0.33996 0.34199 0.35207 0.35568 0.35850 0.36384 0.36586 0.36795 0.37402 0.38240 0.38580 0.38691 0.38864 0.39151 0.39670 0.40184 0.40416 0.40670 0.40810 0.41095 0.41898 0.42271 0.42471 0.42751 0.43222 0.44098 0.44799 0.45189 0.46185 0.46204 0.46713 0.47755 0.48053 0.48355 0.48920 0.49787 0.50080 0.51989 0.52578 0.53248 0.53553 0.54727 0.55158 0.56158 0.56531 0.58641 0.59898 0.60463 0.61767 0.62406 0.62727 0.63358 0.63980 0.64341 0.66132 0.67387 0.68103 0.68659 0.69622 0.70620 0.71326 0.72971 0.75198 0.75439 0.77925 0.81469 0.81995 0.83228 0.84548 0.85147 0.86153 0.86440 0.87889 0.88643 0.88933 0.92289 0.93626 0.94186 0.95278 0.96017 0.97215 0.97742 0.99016 1.00500 1.00738 1.00949 1.02475 1.03989 1.04377 1.05292 1.06026 1.06725 1.07400 1.08554 1.09163 1.09629 1.10370 1.11003 1.11497 1.12105 1.12719 1.13197 1.15630 1.15767 1.16013 1.16880 1.18417 1.20942 1.21624 1.22898 1.23929 1.28776 1.31081 1.33334 1.34437 1.37216 1.37494 1.39808 1.42046 1.42468 1.45877 1.50544 1.56289 1.59315 1.63000 22.30215 22.36602 22.44918 22.46986 22.49990 22.54124 22.55407 22.59395 22.60371 22.62001 22.62524 22.62936 22.63867 22.64952 22.65334 22.68171 22.68900 22.71229 22.72619 22.75889 22.79971 22.80531 31.49315 31.52385 31.58620 31.60035 41.46911</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.436689 -0.236647 -0.072892 -0.474503 -0.069379 0.244854 -0.036138 0.226020 -0.422874 -0.590456 0.380215 0.371460 -0.556634 -0.317196 -0.307270 0.279801 -0.022994 0.234543 -0.378688 -0.826718 0.388693 -0.824811 0.369951 -0.575513 -0.564490 -0.824192 -0.826011 0.244050 0.226772 0.267448 0.253877 0.269673 0.225551 0.213835 0.272686 0.225875 0.226181 0.233816 0.309248 0.223473 0.235169 0.223901 0.239867 0.252738 0.226708 0.229358 0.226482 0.235460 0.223362 0.223280 0.359746</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.076942 -0.236647 -0.072892 -0.165255 -0.069379 0.244854 -0.036138 0.226020 0.047948 -0.323007 0.380215 0.371460 -0.302757 -0.047523 0.132116 0.279801 -0.022994 0.234543 -0.106001 -0.140846 0.388693 -0.142268 0.369951 -0.335646 -0.311752 -0.141644 -0.143908</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">-4.20758345e-01 -5.33825734e-01 -1.52548429e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.52700265e+02 -1.69537655e+01 2.63248938e+02 -5.35221243e+00 -1.90508719e+01 1.37305658e+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">-5.6692 -4.2601 -0.0015 0.0007 0.0016 3.1533 21.7221 24.8276 28.1988</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="147">21.6978 24.7293 27.9838 48.9803 60.9810 62.1458 99.9418 110.1017 121.0242 122.0429 133.2463 141.2588 150.0389 166.1962 174.5309 187.7946 193.1076 209.3811 251.8815 271.6485 294.4312 300.1049 301.9061 310.1850 329.2816 347.8519 357.9800 364.8204 387.5153 404.5900 410.7910 434.8742 443.3809 449.7248 451.6638 488.4105 511.7805 525.7014 573.4109 596.9789 599.3617 635.0497 649.3041 650.8792 670.8206 708.6806 715.7709 724.3334 738.9661 763.6232 769.5987 771.9339 787.4644 810.2048 848.0556 857.0919 858.9425 874.1862 883.6044 887.9000 887.9605 897.5398 959.8607 966.0560 984.7163 1001.5197 1003.4185 1005.2366 1007.0296 1016.1049 1031.0035 1031.0754 1052.0151 1052.2211 1058.4980 1087.8013 1112.4465 1148.7939 1158.9369 1169.5703 1178.9831 1184.7340 1192.7614 1221.5348 1243.1394 1252.7136 1266.3308 1277.3025 1294.2157 1310.2932 1317.2668 1333.2352 1340.4780 1346.7406 1374.5749 1377.4767 1383.3282 1388.4481 1395.3220 1395.3667 1408.2182 1408.4772 1432.4788 1439.1664 1449.9652 1458.3772 1460.5836 1461.1895 1461.4329 1467.0754 1473.0803 1477.2785 1477.3509 1479.7062 1489.4723 1490.5891 1494.1235 1527.4057 1574.9186 1581.2786 1634.9087 1642.4255 1644.9753 2968.1161 2968.3786 2968.7063 2969.2714 2974.4423 3018.6872 3038.3636 3038.5491 3041.2181 3041.4463 3077.6393 3080.9513 3082.2854 3082.5407 3085.0476 3085.5327 3126.4620 3133.3169 3140.8246 3142.4738 3151.1657 3151.3356 3552.1763 3596.7418</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">4.8550 4.4497 4.4996 4.9875 4.7176 4.3763 3.6614 4.5926 1.1369 1.2768 3.2547 2.0882 2.6556 2.0965 4.3513 1.1517 1.4384 3.7625 2.6418 2.9982 4.2170 2.5477 2.5624 3.3741 4.0848 1.9815 2.9042 1.8178 3.8165 3.8646 3.5728 5.5179 2.7905 3.3487 4.4324 3.3308 4.4403 4.4711 3.3882 1.1902 3.1441 3.9581 3.9455 3.8167 5.5128 6.7012 9.6753 5.3312 4.3985 3.9692 3.5256 6.4656 6.0610 3.5362 2.8650 1.4343 1.3950 3.5526 2.0456 1.4519 1.4609 2.4916 2.0142 1.1023 4.1447 1.5598 1.4902 1.5462 1.5620 3.0610 1.4380 1.4410 1.6220 1.6246 2.9866 2.6014 4.4641 2.6124 1.5986 1.6560 1.7712 1.9258 1.9626 6.3096 1.3671 1.3783 3.2619 1.6299 1.6099 5.1861 2.1751 1.8550 2.2753 1.4367 1.3455 3.1778 3.5561 3.6379 1.2382 1.2363 1.2602 1.3023 3.5593 2.2352 1.8422 2.0222 1.2254 1.0739 1.0475 1.1522 1.6502 1.0511 1.0492 1.2338 1.8708 1.6032 1.9660 4.8134 7.7333 8.1528 7.3189 6.2532 7.4420 1.0375 1.0376 1.0384 1.0384 1.0671 1.0599 1.0970 1.0969 1.0968 1.0968 1.1013 1.0983 1.1000 1.0986 1.0975 1.0975 1.0928 1.0923 1.0918 1.0883 1.0923 1.0923 1.0663 1.0812</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0013 0.0016 0.0021 0.0070 0.0103 0.0100 0.0215 0.0328 0.0098 0.0112 0.0340 0.0246 0.0352 0.0341 0.0781 0.0239 0.0316 0.0972 0.0988 0.1304 0.2154 0.1352 0.1376 0.1913 0.2609 0.1413 0.2193 0.1425 0.3377 0.3727 0.3552 0.6148 0.3232 0.3990 0.5327 0.4681 0.6852 0.7280 0.6564 0.2499 0.6655 0.9405 0.9800 0.9527 1.4616 1.9829 2.9205 1.6480 1.4152 1.3637 1.2303 2.2700 2.2144 1.3677 1.2140 0.6208 0.6064 1.5996 0.9410 0.6744 0.6787 1.1826 1.0934 0.6061 2.3679 0.9218 0.8840 0.9206 0.9333 1.8621 0.9006 0.9026 1.0577 1.0598 1.9716 1.8136 3.2549 2.0313 1.2651 1.3347 1.4505 1.5926 1.6451 5.5471 1.2447 1.2744 3.0818 1.5668 1.5888 5.2460 2.2237 1.9427 2.4089 1.5353 1.4979 3.5526 4.0094 4.1320 1.4203 1.4182 1.4724 1.5221 4.3032 2.7277 2.2819 2.5341 1.5402 1.3509 1.3181 1.4612 2.1098 1.3515 1.3492 1.5917 2.4454 2.0987 2.5858 6.6163 11.3013 12.0108 11.5261 9.9386 11.8647 5.3851 5.3866 5.3921 5.3938 5.5625 5.6904 5.9666 5.9669 5.9770 5.9777 6.1458 6.1426 6.1570 6.1505 6.1544 6.1563 6.2935 6.3181 6.3456 6.3321 6.3904 6.3914 7.9269 8.2413</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="147">0.1228 0.5523 2.4755 2.2155 0.1203 0.4654 2.8756 1.6119 0.2222 0.3808 3.8179 0.8992 4.9681 0.1189 0.9790 0.2013 0.1141 2.2230 1.3447 0.5894 2.5168 0.9492 0.0298 3.8596 1.7138 55.1772 22.8009 129.7885 4.1479 10.9021 0.9660 9.3686 1.8297 6.9193 0.6656 7.6201 4.1549 0.6635 5.9155 96.5222 9.8571 11.9130 0.1146 0.4507 3.1678 0.7910 3.1443 0.0103 16.6848 0.2461 0.2652 0.1333 2.3603 0.3596 3.2559 26.2356 25.7739 11.2791 0.1554 24.4367 0.0872 22.7304 8.0379 63.2724 1.0973 100.6778 37.8082 5.7405 3.8980 37.6180 7.6421 27.0185 0.3365 0.0466 12.5541 0.1928 2.1171 1.8916 21.1685 13.1339 15.4955 5.7254 13.0155 1.8383 8.8647 3.4800 11.5075 17.3752 14.4148 1.8883 3.5193 24.8383 24.5608 20.2034 55.9991 116.9427 23.4177 34.5135 10.2893 3.2992 11.8765 17.5863 2.0708 27.9095 8.0172 2.9757 0.4902 0.2898 0.1906 15.2650 2.6910 56.2791 3.6508 15.6069 34.4578 9.0550 25.3752 39.7751 0.9215 15.0738 0.6980 1.1172 0.6889 236.7950 11.4545 12.1540 28.7090 32.8471 23.8789 42.2107 47.6649 0.5605 0.7752 13.8310 34.1635 12.0305 60.7588 7.4760 3.7323 2.7136 23.0477 13.2787 13.1082 12.9660 6.3649 5.0731 39.2922</array>
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               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.733</scalar>
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               </property>
               <property dictRef="cc:forces">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7706</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.9209 -4.5106 -18.4103 3.8409 -4.8886 -8.7442</array>
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                  <atom elementType="H"
                        id="a29"
                        x3="1.299331"
                        y3="-2.489401"
                        z3="1.24423"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.267827"
                        y3="-1.959732"
                        z3="0.610207"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.443768"
                        y3="2.954116"
                        z3="-0.315146"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.248214"
                        y3="-1.187988"
                        z3="0.390647"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.901538"
                        y3="-4.27515"
                        z3="-0.358604"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.38173"
                        y3="-2.827055"
                        z3="-1.29042"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.431955"
                        y3="1.843139"
                        z3="-0.166308"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.168453"
                        y3="-0.357633"
                        z3="-0.542033"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.143453"
                        y3="-0.035295"
                        z3="1.203424"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.597425"
                        y3="-1.618529"
                        z3="0.584602"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.918023"
                        y3="2.603872"
                        z3="-0.350631"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.776287"
                        y3="2.035493"
                        z3="-1.000085"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.780494"
                        y3="3.369253"
                        z3="-0.356318"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.755487"
                        y3="2.359666"
                        z3="0.746031"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.891053"
                        y3="2.686958"
                        z3="-0.42886"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.177308"
                        y3="-2.249186"
                        z3="0.470541"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.832248"
                        y3="1.144276"
                        z3="0.694448"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.227961"
                        y3="2.393575"
                        z3="-0.428186"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.801466"
                        y3="0.82203"
                        z3="-1.051017"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.520875"
                        y3="-2.61521"
                        z3="0.488034"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.496069"
                        y3="-1.266998"
                        z3="1.132545"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.464078"
                        y3="-1.577997"
                        z3="-0.616039"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.738888"
                        y3="-2.431185"
                        z3="-1.601005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.26159999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N4O/c1-13-9-17-18(10-14(13)2)24-21(23-17)5-6-22-25-19-11-15(3)16(4)12-20(19)26(22)7-8-27/h5-6,9-12,23,27H,7-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,22,20,19,14,9,15,24,25,13,10,21,23,12,11,16,17,7,6,18,8,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:51ONN2NN2C3C3C3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2s3;s2;s6;s10;s11;s7s12;s8;s1s9;s4;s5s16;s4s5;s14s18;s11;;s12;s21;s16s21;s17s23;s21;s23;s9;s9;s10;s13;s14;s15;s15;s19;s20;s20;s20;s4;s22;s22;s22;s24;s25;s26;s26;s26;s27;s27;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
