<?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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153837</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.6193"
                        y3="2.3330"
                        z3="0.0896"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.6243"
                        y3="2.3427"
                        z3="-0.0607"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.1508"
                        y3="1.0977"
                        z3="1.2109"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.1680"
                        y3="1.1392"
                        z3="-1.2314"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-7.0209"
                        y3="-0.5310"
                        z3="-0.7560"/>
                  <atom elementType="N"
                        id="a6"
                        x3="7.0008"
                        y3="-0.5591"
                        z3="0.7873"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.4191"
                        y3="-2.4681"
                        z3="0.2527"/>
                  <atom elementType="N"
                        id="a8"
                        x3="6.4065"
                        y3="-2.4705"
                        z3="-0.2736"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4591"
                        y3="3.4217"
                        z3="0.6272"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4771"
                        y3="3.4527"
                        z3="-0.6064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3791"
                        y3="2.2695"
                        z3="0.6614"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4149"
                        y3="2.2696"
                        z3="-0.6536"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2321"
                        y3="1.1216"
                        z3="0.2831"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2351"
                        y3="1.1331"
                        z3="-0.2720"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2954"
                        y3="0.3681"
                        z3="0.9850"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3060"
                        y3="0.3998"
                        z3="-1.0047"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.7860"
                        y3="-0.6799"
                        z3="0.2872"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.7814"
                        y3="-0.6747"
                        z3="-0.2929"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.4871"
                        y3="0.6351"
                        z3="-0.0845"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.4823"
                        y3="0.6330"
                        z3="0.1036"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.0802"
                        y3="-1.2424"
                        z3="-0.0677"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.0676"
                        y3="-1.2507"
                        z3="0.0690"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.6125"
                        y3="-0.9511"
                        z3="1.3505"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.6232"
                        y3="-0.9124"
                        z3="-1.3946"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-8.1917"
                        y3="-1.3257"
                        z3="-0.9765"/>
                  <atom elementType="C"
                        id="a26"
                        x3="8.1648"
                        y3="-1.3637"
                        z3="1.0075"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.8668"
                        y3="-1.4606"
                        z3="0.9921"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.8699"
                        y3="-1.4353"
                        z3="-1.0287"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.7993"
                        y3="-2.6355"
                        z3="-0.2875"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.7775"
                        y3="-2.6560"
                        z3="0.2836"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.1490"
                        y3="3.4162"
                        z3="1.5410"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.0342"
                        y3="4.3560"
                        z3="0.6480"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.1210"
                        y3="3.4623"
                        z3="-1.5262"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.0580"
                        y3="4.3831"
                        z3="-0.5933"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.0163"
                        y3="3.1291"
                        z3="-0.3917"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0139"
                        y3="3.1286"
                        z3="0.4438"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.1682"
                        y3="1.2756"
                        z3="-0.6303"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.1577"
                        y3="1.2581"
                        z3="0.6739"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.9047"
                        y3="-1.5653"
                        z3="1.8979"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.9213"
                        y3="-1.5112"
                        z3="-1.9663"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.3783"
                        y3="-1.4735"
                        z3="-2.0442"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.0747"
                        y3="-0.8758"
                        z3="-0.5136"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.3347"
                        y3="-1.5360"
                        z3="2.0743"/>
                  <atom elementType="H"
                        id="a44"
                        x3="9.0565"
                        y3="-0.9074"
                        z3="0.5681"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.0977"
                        y3="-2.4831"
                        z3="1.2819"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.1010"
                        y3="-2.4521"
                        z3="-1.3378"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.4862"
                        y3="-2.8681"
                        z3="0.5332"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.8165"
                        y3="-3.4715"
                        z3="-0.9947"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.4759"
                        y3="-2.8734"
                        z3="-0.5315"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.7805"
                        y3="-3.5076"
                        z3="0.9721"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.9490"
                        y3="0.4205"
                        z3="-1.0920"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.9277"
                        y3="0.3850"
                        z3="1.1433"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 22 N 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2889999999997</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/C22H22N8/c1-3-15-17(11-13(1)21-23-7-8-24-21)29-19(27-15)5-6-20-28-16-4-2-14(12-18(16)30-20)22-25-9-10-26-22/h1-4,11-12,23,25,29-30H,5-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,23,24,9,10,25,29,26,30,19,20,17,18,15,16,13,14,11,12,21,22,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.2,27.2,28.2/rA:52NNN2N2NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s3s9;s2s4s10;s1;s2;s3s13;s4s14;;;s13s17;s14s18;s5s7s17;s6s8s18;s15;s16;s5;s6;s17s23;s18s24;s7s25;s8s26;s9;s9;s10;s10;s1;s2;s19;s20;s23;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s5;s6;/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-22663.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=000153837.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000153837</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="52">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="52">2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 13 13 14 14 15 16 17 17 17 18 18 18 19 20 23 23 24 24 25 25 25 26 26 26 27 28 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">11 13 35 12 14 36 11 15 12 16 21 25 51 22 26 52 21 29 22 30 10 11 31 32 12 33 34 15 19 16 20 23 24 19 21 27 20 22 28 37 38 27 39 28 40 29 41 42 30 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3671 1.3713 1.0115 1.3489 1.3714 1.0119 1.3142 1.376 1.2933 1.3759 1.3656 1.4321 1.0116 1.3657 1.432 1.0116 1.3114 1.4916 1.3115 1.4915 1.5489 1.4748 1.0977 1.0973 1.5104 1.0972 1.0969 1.3921 1.3953 1.3921 1.3952 1.4051 1.4052 1.3988 1.4551 1.3969 1.3988 1.455 1.3967 1.0826 1.0827 1.4005 1.0853 1.4006 1.0854 1.5311 1.0939 1.0938 1.531 1.0939 1.0938 1.0876 1.0876 1.0952 1.0951 1.0952 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">11 11 13 12 12 14 11 12 21 21 25 22 22 26 21 22 10 10 10 11 11 31 9 9 9 12 12 33 1 1 3 2 2 4 1 1 15 2 2 16 3 3 13 4 4 14 19 19 21 20 20 22 13 13 17 14 14 18 5 5 7 6 6 8 15 15 27 16 16 28 5 5 5 29 29 41 6 6 6 30 30 43 17 17 23 18 18 24 7 7 7 25 25 47 8 8 8 26 26 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">13 35 35 14 36 36 15 16 25 51 51 26 52 52 29 30 11 31 32 31 32 32 12 33 34 33 34 34 3 9 9 4 10 10 15 19 19 16 20 20 13 23 23 14 24 24 21 27 27 22 28 28 17 37 37 18 38 38 7 17 17 8 18 18 27 39 39 28 40 40 29 41 42 41 42 42 30 43 44 43 44 44 23 45 45 24 46 46 25 47 48 47 48 48 26 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">107.7782 126.2734 125.9483 106.4868 127.3319 126.1813 105.0476 103.7799 110.5912 127.4765 121.9306 110.595 127.4677 121.9357 104.8053 104.8097 114.2763 109.1641 108.3505 108.806 109.7436 106.1908 112.6115 109.7763 109.1197 108.6089 109.6299 106.9337 111.9547 121.325 126.7203 114.5133 120.0323 125.4544 104.3959 132.2824 123.3217 104.3859 132.2816 123.3324 110.8237 130.0012 119.1751 110.834 130.0023 119.1637 119.2516 121.2566 119.4918 119.2481 121.2569 119.4951 116.7414 119.4993 123.7593 116.7379 119.5048 123.7573 115.5962 122.293 122.1107 115.5824 122.302 122.1156 118.4965 121.0198 120.4837 118.4959 121.0217 120.4824 101.2973 111.3897 111.5045 111.5525 111.6122 109.3254 101.2986 111.389 111.4985 111.5581 111.6172 109.3207 121.0086 121.346 117.6454 121.0132 121.3446 117.6422 107.7051 109.4387 109.5167 110.9869 111.0031 108.1756 107.7095 109.4407 109.5185 110.9858 111.0036 108.1682</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="149">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">13 13 35 35 11 11 35 35 14 14 36 36 12 12 36 36 15 15 11 11 16 16 12 12 25 25 51 51 21 21 21 51 51 51 26 26 52 52 22 22 22 52 52 52 29 29 21 21 21 30 30 22 22 22 11 11 11 31 31 31 32 32 32 10 10 31 31 32 32 9 9 33 33 34 34 1 1 19 19 1 1 15 15 2 2 20 20 2 2 16 16 3 3 13 13 4 4 14 14 21 21 27 27 19 19 27 27 19 19 21 21 22 22 28 28 20 20 28 28 20 20 22 22 15 15 39 39 16 16 40 40 5 5 5 41 41 41 42 42 42 6 6 6 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 11 11 15 15 12 12 16 16 21 21 21 21 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 21 21 29 29 29 22 22 30 30 30 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 21 21 21 21 27 27 27 27 20 20 20 20 22 22 22 22 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">3 9 3 9 15 19 15 19 4 10 4 10 16 20 16 20 1 9 13 23 2 10 14 24 7 17 7 17 29 41 42 29 41 42 8 18 8 18 30 43 44 30 43 44 5 17 25 47 48 6 18 26 49 50 12 33 34 12 33 34 12 33 34 1 3 1 3 1 3 2 4 2 4 2 4 3 23 3 23 17 37 17 37 4 24 4 24 18 38 18 38 27 39 27 39 28 40 28 40 13 37 13 37 5 7 5 7 23 45 23 45 14 38 14 38 6 8 6 8 24 46 24 46 17 45 17 45 18 46 18 46 7 47 48 7 47 48 7 47 48 8 49 50 8 49 50 8 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">0.0052 -179.9602 -179.9275 0.107 -0.0081 179.9971 179.9249 -0.0699 0.012 -179.9616 -179.919 0.1074 -0.0084 179.9983 179.9236 -0.0697 0.0002 179.9633 -0.0055 -179.9851 -0.0097 179.9622 0.0037 -179.9946 -0.3022 179.6591 -179.8252 0.1361 0.603 -118.1198 119.446 -179.8431 61.4342 -61.0001 -0.299 179.6711 -179.8347 0.1354 0.5949 -118.1347 119.4419 -179.8393 61.431 -60.9923 -0.1774 179.8612 0.5532 -120.2008 121.3721 -0.1738 179.8561 0.5447 -120.2117 121.3679 -63.0044 58.1334 175.0207 59.0773 -179.7849 -62.8976 174.3095 -64.5528 52.3346 -90.0382 90.0018 147.6843 -32.2757 31.8873 -148.0727 -90.0362 89.9933 148.1621 -31.8084 31.6497 -148.3208 0.0085 179.9906 -179.9961 -0.014 179.9988 -0.0075 0.0048 179.9985 0.003 -179.9984 179.9971 -0.0043 179.9972 -0.0089 0.005 179.9989 179.9882 -0.03 0.01 179.9919 179.9973 -0.0115 -0.001 179.9903 179.9651 -0.0282 0.008 -179.9853 0.0639 -179.9773 -179.9782 -0.0194 -0.0117 179.9942 -179.9687 0.0371 179.9709 -0.0227 -0.0005 -179.9941 0.0579 -179.974 -179.9702 -0.0021 -0.0047 179.9937 -179.976 0.0224 0.0023 179.9967 -179.9796 0.0148 0.0053 -179.9931 -179.9859 0.0156 -0.6925 119.0846 -120.5744 117.9131 -122.3098 -1.9688 -119.4582 0.3189 120.6599 -0.6826 119.099 -120.5698 117.9254 -122.293 -1.9618 -119.4444 0.3373 120.6685</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 25200 NPrTT= 129982 LenC2= 17946 LenP2D= 54325.</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= 344 RedAO= T EigKep= 4.00D-04 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 27 out of a maximum of 312</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="306">2.64332 2.65536 1.92476 2.63648 2.64212 1.98110 2.55135 2.66792 2.55404 2.66877 2.66421 2.80763 1.92746 2.66782 2.80340 1.92710 2.49965 2.83524 2.50219 2.83474 2.94801 2.84852 2.09370 2.09194 2.84341 2.09347 2.08448 2.71027 2.65873 2.72398 2.66151 2.67279 2.67500 2.67834 2.79887 2.70585 2.67933 2.79753 2.70755 2.06914 2.06963 2.65319 2.06681 2.65343 2.06751 2.97567 2.09542 2.08589 2.97572 2.09690 2.08683 2.06719 2.06746 2.09074 2.08605 2.09188 2.08684 1.89083 2.18456 2.20778 1.87148 2.11184 2.29865 1.85409 1.82483 1.89767 2.12824 2.10894 1.90046 2.12292 2.11270 1.86151 1.86206 2.00908 1.89764 1.89143 1.91240 1.88931 1.85805 2.00908 1.90220 1.89859 1.92683 1.85039 1.87132 1.93827 2.12897 2.21587 1.97268 2.14189 2.16853 1.82698 2.31552 2.14069 1.83344 2.31534 2.13438 1.91461 2.27821 2.09031 1.92234 2.27177 2.08898 2.11120 2.10681 2.06517 2.11060 2.10735 2.06523 2.04182 2.12582 2.11454 2.04671 2.11948 2.11605 2.01351 2.11557 2.15368 2.00889 2.11132 2.16275 2.06077 2.10565 2.11677 2.06501 2.09874 2.11943 1.76308 1.94051 1.94799 1.95289 1.96325 1.89472 1.76135 1.94262 1.95030 1.95158 1.96314 1.89356 2.12592 2.04427 2.11297 2.12388 2.04550 2.11380 1.86400 1.89406 1.91904 1.94111 1.96747 1.87732 1.86442 1.89633 1.92063 1.93906 1.96541 1.87736 0.00148 -3.12818 3.14020 0.01054 -0.00124 3.13774 -3.13991 -0.00093 -0.00044 3.12778 3.09400 -0.06097 -0.00173 3.13370 -3.08918 0.04625 -0.00104 3.12788 0.00023 -3.13013 0.00244 -3.12554 -0.00351 -3.12960 -0.13689 3.03495 -2.72197 0.44987 0.19662 -1.87808 2.28666 2.78897 0.71427 -1.40417 -0.14366 3.01994 -2.73241 0.43120 0.20665 -1.86648 2.29663 2.79922 0.72609 -1.39399 -0.00125 3.10936 0.12965 -1.96456 2.26964 -0.00173 3.11711 0.13639 -1.95685 2.27507 -1.37232 0.80298 2.83794 0.78028 2.95559 -1.29264 2.79314 -1.31474 0.72022 -2.41879 0.73674 1.71965 -1.40800 -0.29991 2.85562 0.92596 -2.23052 -1.23640 1.89030 3.02555 -0.13093 0.00063 3.13239 -3.13868 -0.00692 -3.13849 -0.04470 0.00009 3.09389 0.00329 3.13125 -3.13294 -0.00499 -3.13746 -0.04200 -0.00290 3.09255 3.13512 -0.00509 0.00571 -3.13450 3.13058 -0.01029 0.00574 -3.13513 -3.13844 0.05062 0.00764 -3.08648 0.27260 -2.83625 -2.87338 0.30095 -0.00894 3.12552 3.13703 -0.01169 -3.13103 0.05660 0.00987 -3.08568 0.26900 -2.84857 -2.87192 0.29370 -0.00933 3.12752 3.13159 -0.01474 0.00197 -3.13222 -3.14102 0.00798 0.00120 -3.13547 -3.14112 0.00540 -0.19618 1.86749 -2.30558 1.86955 -2.34996 -0.23985 -2.27528 -0.21160 1.89851 -0.20616 1.85937 -2.31655 1.86049 -2.35717 -0.24991 -2.28691 -0.22138 1.88588</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000276 0.000033 0.005777 0.001233</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">-9.333265e-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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 13 13 14 14 15 16 17 17 17 18 18 18 19 20 23 23 24 24 25 25 25 26 26 26 27 28 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">11 13 35 12 14 36 11 15 12 16 21 25 51 22 26 52 21 29 22 30 10 11 31 32 12 33 34 15 19 16 20 23 24 19 21 27 20 22 28 37 38 27 39 28 40 29 41 42 30 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3988 1.4051 1.0185 1.3953 1.398 1.0482 1.3501 1.4119 1.3513 1.4122 1.4101 1.4859 1.0201 1.412 1.4837 1.0198 1.3227 1.5003 1.3241 1.5 1.5599 1.5074 1.1079 1.107 1.5047 1.1078 1.1031 1.4342 1.4069 1.4415 1.4084 1.4144 1.4155 1.4173 1.4811 1.4319 1.4178 1.4804 1.4328 1.0949 1.0952 1.404 1.0937 1.4041 1.0941 1.5745 1.1089 1.1038 1.5745 1.1096 1.1043 1.0939 1.094 1.1064 1.1039 1.107 1.1043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">11 11 13 12 12 14 11 12 21 21 25 22 22 26 21 22 10 10 10 11 11 31 9 9 9 12 12 33 1 1 3 2 2 4 1 1 15 2 2 16 3 3 13 4 4 14 19 19 21 20 20 22 13 13 17 14 14 18 5 5 7 6 6 8 15 15 27 16 16 28 5 5 5 29 29 41 6 6 6 30 30 43 17 17 23 18 18 24 7 7 7 25 25 47 8 8 8 26 26 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">13 35 35 14 36 36 15 16 25 51 51 26 52 52 29 30 11 31 32 31 32 32 12 33 34 33 34 34 3 9 9 4 10 10 15 19 19 16 20 20 13 23 23 14 24 24 21 27 27 22 28 28 17 37 37 18 38 38 7 17 17 8 18 18 27 39 39 28 40 40 29 41 42 41 42 42 30 43 44 43 44 44 23 45 45 24 46 46 25 47 48 47 48 48 26 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">108.3336 125.1731 126.4933 107.2191 121.0168 131.6925 106.2282 104.5612 108.6961 121.8714 120.7671 108.8614 121.5863 120.9996 106.6584 106.6896 115.117 108.7265 108.3764 109.5694 108.2402 106.4606 115.1066 109.0103 108.7923 110.3817 106.0032 107.2238 111.0591 121.9511 126.9859 113.0282 122.7364 124.2299 104.6809 132.6687 122.65 105.0552 132.6573 122.2866 109.6982 130.5292 119.7692 110.1359 130.162 119.6964 120.9536 120.7145 118.3314 120.9245 120.7468 118.3286 116.9869 121.8103 121.1451 117.2665 121.4434 121.2358 115.3709 121.1972 123.4074 115.1032 120.9621 123.9213 118.0735 120.6435 121.2829 118.3141 120.2495 121.4363 101.0249 111.1765 111.605 111.8844 112.4947 108.5631 100.9237 111.2971 111.7386 111.8085 112.4874 108.5 121.8032 117.1313 121.0641 121.6866 117.2017 121.1111 106.7934 108.5155 109.9585 111.217 112.7349 107.5621 106.8187 108.643 110.0495 111.1009 112.6167 107.564</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="148">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">13 13 35 35 11 11 35 35 14 14 36 36 12 12 36 36 15 15 11 11 16 16 12 12 25 25 51 51 21 21 21 51 51 51 26 26 52 52 22 22 22 52 52 52 29 29 21 21 21 30 30 22 22 22 11 11 11 31 31 31 32 32 32 10 10 31 31 32 32 9 9 33 33 34 34 1 1 19 19 1 1 15 15 2 2 20 20 2 2 16 16 3 3 13 13 4 4 14 14 21 21 27 27 19 19 27 27 19 19 21 21 22 22 28 28 20 20 28 28 20 20 22 22 15 15 39 39 16 16 40 40 5 5 5 41 41 41 42 42 42 6 6 6 43 43 43 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 11 11 15 15 12 12 16 16 21 21 21 21 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 21 21 29 29 29 22 22 30 30 30 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 21 21 21 21 27 27 27 27 20 20 20 20 22 22 22 22 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">3 9 3 9 15 19 15 19 4 10 4 10 16 20 16 20 1 9 13 23 2 10 14 24 7 17 7 17 29 41 42 29 41 42 8 18 8 18 30 43 44 30 43 44 5 17 25 47 48 6 18 26 49 50 12 33 34 12 33 34 12 33 34 1 3 1 3 1 3 2 4 2 4 2 4 3 23 3 23 17 37 17 37 4 24 4 24 18 38 18 38 27 39 27 39 28 40 28 40 13 37 13 37 5 7 5 7 23 45 23 45 14 38 14 38 6 8 6 8 24 46 24 46 17 45 17 45 18 46 18 46 7 47 48 7 47 48 7 47 48 8 49 50 8 49 50 8 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">0.0273 -179.3028 180.0016 0.6714 -0.0349 179.7212 -180.0088 -0.2526 0.0168 179.2004 177.2816 -3.5348 -0.1195 179.5232 -176.9799 2.6628 -0.0069 179.2816 -0.0158 -179.3291 0.0958 -179.0736 -0.1714 -179.2866 -7.9152 173.8295 -155.7295 26.0152 11.3607 -107.5027 131.1232 159.5944 40.7311 -80.6431 -8.2981 172.9837 -156.3975 24.8844 11.9257 -106.8465 131.6822 160.2461 41.4739 -79.9974 -0.0618 178.1504 7.4829 -112.4991 130.1035 -0.0866 178.5887 7.8599 -112.0677 130.4062 -78.5335 46.0938 162.7128 44.8011 169.4283 -73.9526 160.1345 -75.2383 41.3808 -138.6143 42.1683 98.5 -80.7174 -17.2084 163.5742 53.0341 -127.8746 -70.8725 108.2187 173.3311 -7.5777 0.0315 179.4303 -179.7555 -0.3568 -179.7623 -2.4966 -0.0426 177.2232 0.183 179.4046 -179.5062 -0.2846 -179.7535 -2.4043 -0.1617 177.1875 179.5774 -0.336 0.3221 -179.5913 179.3673 -0.5857 0.3236 -179.6294 -179.7961 2.9188 0.4616 -176.8235 15.6236 -162.4879 -164.6281 17.2604 -0.5033 179.0764 179.7478 -0.6725 -179.3934 3.2515 0.5596 -176.7954 15.3662 -163.2349 -164.5879 16.811 -0.5328 179.1962 179.4214 -0.8496 0.0942 -179.469 -179.993 0.4437 0.0729 -179.6456 -179.9747 0.3068 -11.333 106.8954 -132.1995 107.0183 -134.7534 -13.8482 -130.457 -12.2287 108.6764 -11.8925 106.4409 -132.8175 106.509 -135.1576 -14.416 -131.111 -12.7776</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-2.6193"
                                 y3="2.3330"
                                 z3="0.0896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.6243"
                                 y3="2.3427"
                                 z3="-0.0607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.1508"
                                 y3="1.0977"
                                 z3="1.2109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.1680"
                                 y3="1.1392"
                                 z3="-1.2314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-7.0209"
                                 y3="-0.5310"
                                 z3="-0.7560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="7.0008"
                                 y3="-0.5591"
                                 z3="0.7873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.4191"
                                 y3="-2.4681"
                                 z3="0.2527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.4065"
                                 y3="-2.4705"
                                 z3="-0.2736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4591"
                                 y3="3.4217"
                                 z3="0.6272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.4771"
                                 y3="3.4527"
                                 z3="-0.6064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3791"
                                 y3="2.2695"
                                 z3="0.6614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4149"
                                 y3="2.2696"
                                 z3="-0.6536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.2321"
                                 y3="1.1216"
                                 z3="0.2831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2351"
                                 y3="1.1331"
                                 z3="-0.2720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.2954"
                                 y3="0.3681"
                                 z3="0.9850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3060"
                                 y3="0.3998"
                                 z3="-1.0047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.7860"
                                 y3="-0.6799"
                                 z3="0.2872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.7814"
                                 y3="-0.6747"
                                 z3="-0.2929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.4871"
                                 y3="0.6351"
                                 z3="-0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.4823"
                                 y3="0.6330"
                                 z3="0.1036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.0802"
                                 y3="-1.2424"
                                 z3="-0.0677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.0676"
                                 y3="-1.2507"
                                 z3="0.0690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.6125"
                                 y3="-0.9511"
                                 z3="1.3505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.6232"
                                 y3="-0.9124"
                                 z3="-1.3946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.1917"
                                 y3="-1.3257"
                                 z3="-0.9765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="8.1648"
                                 y3="-1.3637"
                                 z3="1.0075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.8668"
                                 y3="-1.4606"
                                 z3="0.9921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.8699"
                                 y3="-1.4353"
                                 z3="-1.0287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.7993"
                                 y3="-2.6355"
                                 z3="-0.2875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.7775"
                                 y3="-2.6560"
                                 z3="0.2836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.1490"
                                 y3="3.4162"
                                 z3="1.5410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.0342"
                                 y3="4.3560"
                                 z3="0.6480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.1210"
                                 y3="3.4623"
                                 z3="-1.5262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.0580"
                                 y3="4.3831"
                                 z3="-0.5933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.0163"
                                 y3="3.1291"
                                 z3="-0.3917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.0139"
                                 y3="3.1286"
                                 z3="0.4438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.1682"
                                 y3="1.2756"
                                 z3="-0.6303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.1577"
                                 y3="1.2581"
                                 z3="0.6739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.9047"
                                 y3="-1.5653"
                                 z3="1.8979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.9213"
                                 y3="-1.5112"
                                 z3="-1.9663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.3783"
                                 y3="-1.4735"
                                 z3="-2.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.0747"
                                 y3="-0.8758"
                                 z3="-0.5136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.3347"
                                 y3="-1.5360"
                                 z3="2.0743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.0565"
                                 y3="-0.9074"
                                 z3="0.5681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.0977"
                                 y3="-2.4831"
                                 z3="1.2819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.1010"
                                 y3="-2.4521"
                                 z3="-1.3378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.4862"
                                 y3="-2.8681"
                                 z3="0.5332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.8165"
                                 y3="-3.4715"
                                 z3="-0.9947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.4759"
                                 y3="-2.8734"
                                 z3="-0.5315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.7805"
                                 y3="-3.5076"
                                 z3="0.9721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.9490"
                                 y3="0.4205"
                                 z3="-1.0920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.9277"
                                 y3="0.3850"
                                 z3="1.1433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a52" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 22 N 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2889999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N8/c1-3-15-17(11-13(1)21-23-7-8-24-21)29-19(27-15)5-6-20-28-16-4-2-14(12-18(16)30-20)22-25-9-10-26-22/h1-4,11-12,23,25,29-30H,5-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,23,24,9,10,25,29,26,30,19,20,17,18,15,16,13,14,11,12,21,22,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.2,27.2,28.2/rA:52NNN2N2NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s3s9;s2s4s10;s1;s2;s3s13;s4s14;;;s13s17;s14s18;s5s7s17;s6s8s18;s15;s16;s5;s6;s17s23;s18s24;s7s25;s8s26;s9;s9;s10;s10;s1;s2;s19;s20;s23;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3295151 0.0520349 0.0468965</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.05584 -0.05225 -0.01911 -0.01884 0.00818 0.01404 0.04280 0.04900 0.05055 0.05072 0.06231 0.06274 0.09580 0.09769 0.10132 0.10263 0.10292 0.10436 0.11398 0.11774 0.12156 0.13367 0.13504 0.13900 0.14112 0.14323 0.14962 0.15514 0.16137 0.16222 0.16495 0.16503 0.16783 0.17146 0.17797 0.18400 0.18533 0.19038 0.19619 0.20917 0.21336 0.21565 0.21895 0.23001 0.23115 0.23500 0.23600 0.24132 0.24690 0.24810 0.24962 0.25624 0.25771 0.26925 0.27053 0.27289 0.27332 0.27579 0.27637 0.28152 0.28608 0.28728 0.30158 0.30414 0.30455 0.31269 0.32148 0.32477 0.32892 0.33198 0.33299 0.33734 0.34654 0.34953 0.35636 0.35686 0.35830 0.36550 0.36706 0.36710 0.37072 0.37960 0.38219 0.38589 0.38896 0.38994 0.39097 0.39561 0.39604 0.39868 0.40219 0.40730 0.41156 0.41416 0.41636 0.42011 0.42603 0.42719 0.43453 0.44323 0.44762 0.45056 0.45217 0.47457 0.47805 0.49204 0.49718 0.50336 0.50764 0.51003 0.51136 0.51470 0.51514 0.52972 0.53915 0.54639 0.54806 0.55510 0.56508 0.56856 0.57957 0.58111 0.58510 0.58733 0.59908 0.60265 0.61862 0.62105 0.62548 0.64465 0.65563 0.65739 0.66094 0.66176 0.67497 0.68112 0.68335 0.68713 0.69227 0.70504 0.71792 0.72440 0.72881 0.73222 0.75318 0.76747 0.81024 0.81952 0.83189 0.83321 0.83519 0.84945 0.85890 0.88797 0.89466 0.90030 0.91094 0.92691 0.93449 0.94153 0.94541 0.95078 0.95198 0.96154 0.96551 0.98487 0.99073 1.00045 1.01097 1.01864 1.02478 1.05289 1.05522 1.05583 1.06066 1.06077 1.06842 1.07500 1.08823 1.10108 1.11031 1.12076 1.12994 1.15648 1.16250 1.17805 1.18153 1.19650 1.19653 1.20515 1.21960 1.23342 1.23660 1.28481 1.30113 1.30479 1.37008 1.37291 1.39410 1.41735 1.42545 1.46574 1.47844 1.48233 1.49256 1.52042 1.54005 1.61433 1.61486 22.33229 22.35866 22.46691 22.52245 22.53581 22.53597 22.54712 22.57084 22.59264 22.59737 22.63051 22.64138 22.64210 22.64829 22.65281 22.66462 22.71855 22.72286 22.74309 22.74959 22.82568 22.82814 31.49297 31.49483 31.50529 31.50799 31.59131 31.59561 31.61772 31.61781</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 x3="-4.493957"
                                 y3="0.567101"
                                 z3="0.445897">
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                           </atom>
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                                 id="a20"
                                 x3="3.678344"
                                 y3="0.040672"
                                 z3="-0.30983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="-5.852102"
                                 y3="-1.506313"
                                 z3="0.912842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="5.844803"
                                 y3="-1.151322"
                                 z3="0.184628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
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                                 y3="-1.106872"
                                 z3="0.061018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="5.202187"
                                 y3="2.300617"
                                 z3="-1.286258">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-8.184621"
                                 y3="-1.785221"
                                 z3="1.058229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a26"
                                 x3="6.226002"
                                 y3="-3.417839"
                                 z3="0.701256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-3.411295"
                                 y3="-1.659238"
                                 z3="0.387729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="5.840191"
                                 y3="1.152302"
                                 z3="-0.790392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-7.384484"
                                 y3="-3.016231"
                                 z3="1.627054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="7.475737"
                                 y3="-2.505142"
                                 z3="0.991641">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.084902"
                                 y3="3.931371"
                                 z3="0.277834">
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                                 y3="4.465135"
                                 z3="-0.856005">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-0.112878"
                                 y3="3.081674"
                                 z3="-2.691723">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="0.674696"
                                 y3="4.572256"
                                 z3="-2.121186">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.356151"
                                 y3="3.272967"
                                 z3="-0.021042">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.815944"
                                 y3="1.054885"
                                 z3="-0.689043">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.364654"
                                 y3="1.202573"
                                 z3="0.6381">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.101826"
                                 y3="-0.793882"
                                 z3="0.103205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.281357"
                                 y3="-1.739105"
                                 z3="-0.080448">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.774463"
                                 y3="3.158132"
                                 z3="-1.652549">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.723449"
                                 y3="-2.038996"
                                 z3="0.122904">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.911701"
                                 y3="-1.382162"
                                 z3="1.784307">
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                              </property>
                           </atom>
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                                 id="a43"
                                 x3="6.405872"
                                 y3="-4.103749"
                                 z3="-0.152247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.929826"
                                 y3="-4.01995"
                                 z3="1.578258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.534781"
                                 y3="-2.738461"
                                 z3="0.516799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.931422"
                                 y3="1.084165"
                                 z3="-0.75149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.534761"
                                 y3="-3.121906"
                                 z3="2.718069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.678458"
                                 y3="-3.970467"
                                 z3="1.156365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.691939"
                                 y3="-2.458767"
                                 z3="2.076311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.38945"
                                 y3="-2.862352"
                                 z3="0.484687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.207677"
                                 y3="-0.047657"
                                 z3="0.149582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.363892"
                                 y3="-2.645522"
                                 z3="-0.156625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a52" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 22 N 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2889999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N8/c1-3-15-17(11-13(1)21-23-7-8-24-21)29-19(27-15)5-6-20-28-16-4-2-14(12-18(16)30-20)22-25-9-10-26-22/h1-4,11-12,23,25,29-30H,5-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,23,24,9,10,25,29,26,30,19,20,17,18,15,16,13,14,11,12,21,22,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.2,27.2,28.2/rA:52NNN2N2NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s3s9;s2s4s10;s1;s2;s3s13;s4s14;;;s13s17;s14s18;s5s7s17;s6s8s18;s15;s16;s5;s6;s17s23;s18s24;s7s25;s8s26;s9;s9;s10;s10;s1;s2;s19;s20;s23;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2478879 0.0546191 0.0451496</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= 315 316 316 316 316 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 25200 NPrTT= 129982 LenC2= 17738 LenP2D= 53505.</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= 344 RedAO= T EigKep= 4.51D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 323 323 323 323 323 MxSgAt= 52 MxSgA2= 52.</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">-1287.37374968830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.51889478879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145145100493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.60981300062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090918211821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.90011117201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.709701828607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.77136055039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.871249378378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82769512363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056334573247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83221251261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004517388974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83234670149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134188882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83239880275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052101264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83246475351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065950752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83246449193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000261572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83246531118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000819249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83246564590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83246574438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83246574712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83246574742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83246574743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83246574740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1287.83246575</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">1.284144083864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.157274121821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.006193680483e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1781557588.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      378478 IEndB=      378478 NGot=  2818572288 MDV=  1057546341</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1057546341 LenY=  1057427564</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  59340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.98566591e-03 3.97315914e+00 5.78622817e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.017634835 0.022471351 -0.016929950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029705373 0.017581344 0.021513904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027929514 -0.011597370 0.019837061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026052009 -0.028824381 -0.027128007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827579 0.028386571 -0.010021597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001011855 0.028173645 0.010604723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004674379 -0.012943770 0.003062650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004600658 -0.012738461 -0.003256908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008406446 0.010072688 0.004174152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002525632 -0.007964988 -0.003570298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016767709 0.020786109 0.000820413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048150402 0.068525202 0.002022897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026957045 0.001707814 -0.013706439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031563264 -0.002055876 0.015025360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004576031 -0.035105173 0.014689408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001123732 -0.041685071 -0.016691226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014576122 0.008880249 -0.009645556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014420452 0.008413779 0.009999147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006465526 0.008234268 -0.000017977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006864891 0.008128834 -0.000133129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018422923 -0.005526184 0.009910629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018041068 -0.005467619 -0.010339716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001888005 -0.005609997 0.001643806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002070890 -0.005066264 -0.001420448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018703492 0.000178048 -0.008688371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018611090 -0.000044963 0.009002389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023790262 -0.011375930 0.014940213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023342800 -0.010995320 -0.015468663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002207121 -0.018836971 0.006256406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002235204 -0.018729848 -0.006657919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002243181 -0.001692047 0.003669444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003767782 0.006116210 -0.000453863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002047304 -0.001462107 -0.003651211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003196344 0.005995732 0.001037579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001382292 0.004993659 -0.002672472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000177574 0.004385844 0.002001358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007016522 0.002791460 -0.004291596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006925113 0.002655172 0.004445022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004904636 -0.002080657 0.002653893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004853189 -0.001952541 -0.002734858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004866112 0.000024391 -0.008496678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008987668 0.003631733 0.000747621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004729194 -0.000207439 0.008575860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009015338 0.003588369 -0.000538289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007203175 -0.002515902 -0.002280548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007185276 -0.002599851 0.002351203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003164967 -0.004518768 0.004952338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228981 -0.007119663 -0.001720019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003242537 -0.004411171 -0.005019389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000172392 -0.007169389 0.001586005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003436383 0.002272219 0.000528695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003400774 0.002303029 -0.000517047</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068525202</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013585337</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">-1287.88624168930</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88629692297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055233675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88629373600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003186974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88629753407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003798071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88629757827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88629759712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88629759888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88629759900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88629759906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88629759912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1287.88629760</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">1.281738231188e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.055748085315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.956435791390e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1781557588.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      378478 IEndB=      378478 NGot=  2818572288 MDV=  1057546341</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1057546341 LenY=  1057427564</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  59340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="344">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="344">-14.080935 -14.023805 -14.020113 -14.018390 -14.000568 -13.980014 -13.971495 -13.955508 -10.001099 -9.973781 -9.969748 -9.954045 -9.952494 -9.949216 -9.944785 -9.940838 -9.937989 -9.936034 -9.928558 -9.927763 -9.925318 -9.923281 -9.921685 -9.916453 -9.911093 -9.907990 -9.905265 -9.901357 -9.888445 -9.883663 -0.964664 -0.917166 -0.906008 -0.882441 -0.833770 -0.797116 -0.786676 -0.783260 -0.764530 -0.761175 -0.745845 -0.712534 -0.698881 -0.686028 -0.671303 -0.660036 -0.646458 -0.617983 -0.597431 -0.580760 -0.572744 -0.561638 -0.555441 -0.542033 -0.538921 -0.530657 -0.518386 -0.512069 -0.500883 -0.491950 -0.478548 -0.461584 -0.458152 -0.439250 -0.435778 -0.431647 -0.427008 -0.418200 -0.417316 -0.411733 -0.407783 -0.396794 -0.391848 -0.383006 -0.378333 -0.375059 -0.370277 -0.359101 -0.356428 -0.354919 -0.347530 -0.343267 -0.340027 -0.338494 -0.333152 -0.331638 -0.328568 -0.326552 -0.313530 -0.306703 -0.304134 -0.299473 -0.290710 -0.267940 -0.258431 -0.252793 -0.229318 -0.223007 -0.216424 -0.204195 -0.193298 -0.191716 -0.186153 -0.186085 -0.162204 -0.082469 -0.050820 -0.049006 -0.026109 -0.016196 0.012456 0.020270 0.027125 0.042263 0.050896 0.066237 0.071514 0.080188 0.087984 0.092951 0.098990 0.100466 0.100902 0.102660 0.108329 0.110622 0.114389 0.121419 0.123799 0.131964 0.135099 0.137756 0.138184 0.148592 0.151133 0.153851 0.155090 0.159726 0.160572 0.170840 0.173827 0.178447 0.182396 0.185531 0.189293 0.198807 0.203926 0.208688 0.209853 0.213494 0.218506 0.223127 0.227118 0.230287 0.231646 0.237522 0.246586 0.247636 0.250728 0.252083 0.256262 0.259234 0.265941 0.270629 0.272954 0.273968 0.284115 0.287712 0.290338 0.294286 0.297327 0.301074 0.305247 0.310404 0.316219 0.322076 0.331220 0.332307 0.337202 0.339682 0.345060 0.346794 0.350526 0.351635 0.357439 0.359313 0.361651 0.363735 0.364458 0.369699 0.373433 0.376945 0.381024 0.384591 0.386197 0.387441 0.394295 0.396892 0.400665 0.404021 0.405819 0.412177 0.412996 0.418432 0.423477 0.428912 0.438530 0.441746 0.448017 0.454578 0.462042 0.470562 0.472806 0.478625 0.480467 0.492111 0.498159 0.507286 0.510898 0.513284 0.517765 0.523055 0.531412 0.540799 0.543007 0.549005 0.565671 0.569320 0.584449 0.589043 0.593802 0.598523 0.609078 0.615319 0.620066 0.625420 0.637322 0.639564 0.647819 0.652051 0.660153 0.663445 0.674912 0.677818 0.710345 0.717387 0.720409 0.732153 0.751225 0.766112 0.783109 0.792644 0.806005 0.817077 0.826817 0.837640 0.848586 0.863515 0.867123 0.876199 0.888598 0.904390 0.916156 0.919094 0.923734 0.937999 0.940997 0.945091 0.947350 0.959406 0.967824 0.974534 0.980867 1.005625 1.009020 1.010513 1.020584 1.032511 1.040474 1.053219 1.053500 1.062333 1.072661 1.082028 1.102017 1.108432 1.127280 1.129813 1.149760 1.156972 1.167474 1.174846 1.181240 1.197712 1.210817 1.222430 1.243150 1.266566 1.289330 1.312794 1.338697 1.347120 1.353025 1.364304 1.371579 1.384979 1.425456 1.439959 1.464355 1.480932 1.521797 1.536362 1.576108 1.598706 22.307356 22.352703 22.444322 22.493022 22.516237 22.517955 22.536570 22.549926 22.560864 22.595559 22.600989 22.605760 22.615140 22.624869 22.642469 22.651886 22.668725 22.701563 22.709684 22.744284 22.769984 22.804239 31.459677 31.474992 31.496485 31.534162 31.560597 31.586215 31.590137 31.611010</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">22.044218 22.046544 22.043187 22.045729 22.046529 22.047204 22.046816 22.047279 15.955712 15.954114 15.953385 15.955019 15.952940 15.954257 15.959071 15.956803 15.954294 15.954197 15.953285 15.957823 15.959123 15.954473 15.956659 15.954653 15.953013 15.957914 15.954423 15.954144 15.954570 15.954782 1.791246 1.777480 1.762999 1.760005 2.075479 1.554904 2.013163 2.087684 1.858986 1.672682 1.484158 1.586170 1.650515 1.598178 1.643362 1.677257 1.664884 1.632450 1.533796 1.645470 1.544156 1.598483 1.536271 1.637410 1.559872 1.582868 1.565890 1.343798 1.581880 1.506986 1.356872 1.374306 1.434322 1.128928 1.256547 1.348733 1.376240 1.189175 1.185165 1.247437 1.330757 1.459444 1.438885 1.228754 1.279078 1.516050 1.458669 1.422396 1.332298 1.411605 1.142676 1.345136 1.264658 1.450969 1.378195 1.403958 1.398169 1.172331 1.316543 1.477138 1.355053 1.426127 1.366210 1.275134 1.975738 1.378039 1.353351 1.435244 1.861229 1.909836 1.858491 1.372346 1.468528 1.706511 1.691203 1.617346 1.611764 1.595235 1.843661 1.588420 1.793581 1.833721 1.396436 1.405351 1.778025 1.427263 1.310515 1.328637 1.218834 1.363160 1.367506 1.287533 1.344881 1.536619 1.182846 1.326228 1.117013 1.246470 1.261464 1.371091 1.694759 1.669683 1.516641 1.363813 1.510155 1.613439 1.288968 1.426079 1.506241 1.363665 1.548898 1.582917 1.542676 1.367926 1.456603 1.973522 1.531567 1.396773 1.669754 1.541933 1.376339 1.707671 1.695673 1.499353 1.161248 1.658219 1.416628 1.490655 1.187521 1.487490 1.346253 1.447107 1.176122 1.313107 1.781229 1.708228 1.523909 1.632080 1.608421 1.803397 1.872012 1.442626 1.530977 1.665199 1.473480 1.306507 1.692190 1.819441 1.350766 1.405483 1.669450 1.538103 1.966766 1.765713 1.737737 2.115560 1.644723 1.998232 2.064578 2.149477 2.066994 1.714247 1.974995 2.303802 2.127510 1.930153 2.027095 2.079253 2.067512 2.190502 1.978329 2.067308 1.964777 2.292541 2.057226 2.269712 2.203380 1.985496 1.920792 2.621359 2.423211 2.091377 2.064380 2.351429 2.602159 1.911545 2.399650 2.322542 1.992333 2.374955 1.802946 2.107186 2.488590 1.882610 2.192583 2.225662 2.082587 1.887669 1.807084 2.103276 1.989182 2.535044 2.402743 2.441115 2.180999 2.162435 2.804221 2.699294 2.294444 2.371728 2.596218 2.684195 2.239618 2.735322 2.196455 2.189372 2.185586 2.245850 2.203491 2.252053 2.755186 2.369592 2.710927 2.370844 2.553832 2.704133 2.690208 2.555169 2.601134 2.731387 2.676544 2.881847 2.897234 2.944281 2.844180 2.955463 2.969797 2.944214 2.778374 2.811228 2.918706 2.743074 2.841692 2.627720 2.851580 2.838932 2.741969 2.771230 2.810839 2.725089 2.548474 2.795530 2.599411 2.816645 2.793183 2.679581 2.828539 2.834597 2.829283 2.678795 2.717473 2.684586 2.900346 2.935310 2.882075 2.830751 2.652098 2.878414 2.790828 2.783782 3.190931 3.602329 2.900878 3.369495 3.254907 2.869325 3.532284 3.060948 2.981653 3.896942 4.136061 4.238736 4.060026 4.066933 57.410553 57.411564 57.413735 57.412999 57.408448 57.414976 57.410831 57.413299 57.406944 57.406017 57.397928 57.384219 57.399864 57.381312 57.398825 57.382485 57.392689 57.392120 57.398231 57.398190 57.382088 57.381724 80.071525 80.071780 80.072082 80.070965 80.071541 80.069295 80.069174 80.069278</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.281738231188D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26914S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 08:52:20 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="344">1   N  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  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|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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               <property>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">N N N N N N N N C C C C C C C C C C C C C C C C C C C C C C 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="52">-0.459704 -0.477111 -0.189016 -0.058824 -0.439926 -0.438219 -0.119682 -0.123574 -0.531991 -0.483228 0.273914 0.121069 0.265245 0.307473 0.050940 -0.030751 0.418267 0.413164 -0.529381 -0.545977 0.101607 0.094522 -0.353213 -0.345240 -0.395514 -0.396770 -0.374557 -0.393354 -0.478880 -0.479163 0.261135 0.225074 0.230911 0.256089 0.315466 0.396490 0.241112 0.234767 0.247349 0.244245 0.221802 0.231122 0.216135 0.225502 0.282095 0.274550 0.232956 0.231708 0.226232 0.225277 0.289490 0.288371</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">-4.48945762e+00 1.68901157e-01 -1.43197750e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-11.4111 0.4293 -0.3640</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.4249</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-162.7187 -157.5416 -183.3606</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-38.9172 6.6136 4.3884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1550 10.3320 -15.4870 -38.9172 6.6136 4.3884</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-706.4148 -73.0532 43.5852 -48.2015 -122.2307 13.9458 -35.3461 -37.1588 19.2732 7.8169</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22178.2772 -4835.7855 -1136.5048 -887.8040 758.7808 -1239.1184 972.0736 1067.1171 922.8886 -4324.9329 -4287.6327 -1064.7863 194.3836 450.2589 -291.4073</array>
                  </list>
               </property>
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               </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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153837</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H22N8)]</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">#pfreq=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="N"
                        id="a1"
                        x3="-2.79227"
                        y3="2.42696"
                        z3="-0.08206"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.70059"
                        y3="1.55094"
                        z3="-0.95353"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.96672"
                        y3="1.11945"
                        z3="-0.38921"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.90072"
                        y3="3.34195"
                        z3="-1.72814"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-7.08115"
                        y3="-0.82464"
                        z3="0.79827"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.20377"
                        y3="-2.39631"
                        z3="0.36547"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.93145"
                        y3="-2.74483"
                        z3="1.37034"/>
                  <atom elementType="N"
                        id="a8"
                        x3="7.12732"
                        y3="-1.12695"
                        z3="0.51278"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.63145"
                        y3="3.64282"
                        z3="-0.64169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.38568"
                        y3="3.55097"
                        z3="-1.82086"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.42688"
                        y3="2.38865"
                        z3="-0.38368"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.66926"
                        y3="2.83334"
                        z3="-1.50237"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.23768"
                        y3="1.10953"
                        z3="0.11873"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.04491"
                        y3="1.19513"
                        z3="-0.80953"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0722"
                        y3="0.2976"
                        z3="-0.07959"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.78701"
                        y3="2.32832"
                        z3="-1.30244"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.57208"
                        y3="-0.84212"
                        z3="0.5753"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.09608"
                        y3="0.0261"
                        z3="-0.30989"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.49396"
                        y3="0.5671"
                        z3="0.4459"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.67834"
                        y3="0.04067"
                        z3="-0.30983"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.8521"
                        y3="-1.50631"
                        z3="0.91284"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.8448"
                        y3="-1.15132"
                        z3="0.18463"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.16253"
                        y3="-1.10687"
                        z3="0.06102"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.20219"
                        y3="2.30062"
                        z3="-1.28626"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-8.18462"
                        y3="-1.78522"
                        z3="1.05823"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.2260"
                        y3="-3.41784"
                        z3="0.70126"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.41129"
                        y3="-1.65924"
                        z3="0.38773"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.84019"
                        y3="1.1523"
                        z3="-0.79039"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.38448"
                        y3="-3.01623"
                        z3="1.62705"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.47574"
                        y3="-2.50514"
                        z3="0.99164"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.0849"
                        y3="3.93137"
                        z3="0.27783"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.34089"
                        y3="4.46514"
                        z3="-0.85601"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.11288"
                        y3="3.08167"
                        z3="-2.69172"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.6747"
                        y3="4.57226"
                        z3="-2.12119"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.35615"
                        y3="3.27297"
                        z3="-0.02104"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.81594"
                        y3="1.05489"
                        z3="-0.68904"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.36465"
                        y3="1.20257"
                        z3="0.6381"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.10183"
                        y3="-0.79388"
                        z3="0.10321"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.28136"
                        y3="-1.73911"
                        z3="-0.08045"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.77446"
                        y3="3.15813"
                        z3="-1.65255"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.72345"
                        y3="-2.0390"
                        z3="0.1229"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.9117"
                        y3="-1.38216"
                        z3="1.78431"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.40587"
                        y3="-4.10375"
                        z3="-0.15225"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.92983"
                        y3="-4.01995"
                        z3="1.57826"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.53478"
                        y3="-2.73846"
                        z3="0.5168"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.93142"
                        y3="1.08417"
                        z3="-0.75149"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.53476"
                        y3="-3.12191"
                        z3="2.71807"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.67846"
                        y3="-3.97047"
                        z3="1.15637"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.69194"
                        y3="-2.45877"
                        z3="2.07631"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.38945"
                        y3="-2.86235"
                        z3="0.48469"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.20768"
                        y3="-0.04766"
                        z3="0.14958"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.36389"
                        y3="-2.64552"
                        z3="-0.15663"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 22 N 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2889999999997</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/C22H22N8/c1-3-15-17(11-13(1)21-23-7-8-24-21)29-19(27-15)5-6-20-28-16-4-2-14(12-18(16)30-20)22-25-9-10-26-22/h1-4,11-12,23,25,29-30H,5-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,23,24,9,10,25,29,26,30,19,20,17,18,15,16,13,14,11,12,21,22,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.2,27.2,28.2/rA:52NNN2N2NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s3s9;s2s4s10;s1;s2;s3s13;s4s14;;;s13s17;s14s18;s5s7s17;s6s8s18;s15;s16;s5;s6;s17s23;s18s24;s7s25;s8s26;s9;s9;s10;s10;s1;s2;s19;s20;s23;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s5;s6;/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-25295.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=000153837-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000153837</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="52">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="52">2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000259 0.000066 0.106172 0.023951</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">-1.221404e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2529.6877819194</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C22H22N8</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="N"
                                 id="a1"
                                 x3="2.728098"
                                 y3="-2.43146"
                                 z3="0.582672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.750737"
                                 y3="-1.468333"
                                 z3="-0.268873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.979878"
                                 y3="-1.132688"
                                 z3="-0.044601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.13861"
                                 y3="-3.290408"
                                 z3="-0.312231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="7.297747"
                                 y3="0.495982"
                                 z3="0.043489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.83483"
                                 y3="3.011877"
                                 z3="-0.174377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="6.342192"
                                 y3="2.59846"
                                 z3="-0.008533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.822985"
                                 y3="2.057875"
                                 z3="0.511315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.4455"
                                 y3="-3.549527"
                                 z3="0.601047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.662794"
                                 y3="-3.760658"
                                 z3="-0.476229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.34756"
                                 y3="-2.36467"
                                 z3="0.367312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.859064"
                                 y3="-2.857183"
                                 z3="-0.347062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.281814"
                                 y3="-1.172663"
                                 z3="0.294315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.048429"
                                 y3="-0.956572"
                                 z3="-0.176082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.163881"
                                 y3="-0.365616"
                                 z3="-0.100447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.909684"
                                 y3="-2.112021"
                                 z3="-0.207158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.786372"
                                 y3="0.680264"
                                 z3="-0.023464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.95932"
                                 y3="0.504927"
                                 z3="0.013991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.597381"
                                 y3="-0.676131"
                                 z3="0.341546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.551745"
                                 y3="0.35415"
                                 z3="-0.064683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.135088"
                                 y3="1.292077"
                                 z3="-0.009528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.576009"
                                 y3="1.846572"
                                 z3="0.119482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.365664"
                                 y3="0.988899"
                                 z3="-0.454044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.312348"
                                 y3="-1.943742"
                                 z3="-0.117897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="8.485211"
                                 y3="1.376582"
                                 z3="-0.106242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.748354"
                                 y3="4.180645"
                                 z3="-0.148311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.674431"
                                 y3="1.495315"
                                 z3="-0.410191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.820976"
                                 y3="-0.639626"
                                 z3="-0.007726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.827808"
                                 y3="2.798348"
                                 z3="0.053659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.029093"
                                 y3="3.543689"
                                 z3="0.509848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.036702"
                                 y3="-3.458579"
                                 z3="1.594377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.073117"
                                 y3="-4.46062"
                                 z3="0.639273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.211152"
                                 y3="-3.661273"
                                 z3="-1.482882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.048922"
                                 y3="-4.790469"
                                 z3="-0.3917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.233743"
                                 y3="-3.258303"
                                 z3="0.895829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.813229"
                                 y3="-1.000336"
                                 z3="-0.242629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.434394"
                                 y3="-1.291356"
                                 z3="0.687647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.883248"
                                 y3="1.218981"
                                 z3="0.003354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.522493"
                                 y3="1.619124"
                                 z3="-0.750833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.974127"
                                 y3="-2.814819"
                                 z3="-0.134495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.955884"
                                 y3="1.248487"
                                 z3="-1.102048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.243208"
                                 y3="1.172138"
                                 z3="0.669603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.953872"
                                 y3="4.55446"
                                 z3="-1.172673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.333863"
                                 y3="5.010429"
                                 z3="0.450894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.885064"
                                 y3="2.537978"
                                 z3="-0.665377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.896907"
                                 y3="-0.457171"
                                 z3="0.069897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.081054"
                                 y3="3.248845"
                                 z3="1.031915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.14595"
                                 y3="3.506193"
                                 z3="-0.731373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.151308"
                                 y3="3.885025"
                                 z3="1.555771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.956401"
                                 y3="3.796732"
                                 z3="-0.033789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.31102"
                                 y3="-0.461965"
                                 z3="-0.30676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.028844"
                                 y3="2.98901"
                                 z3="-0.798831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a52" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 22 N 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2889999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N8/c1-3-15-17(11-13(1)21-23-7-8-24-21)29-19(27-15)5-6-20-28-16-4-2-14(12-18(16)30-20)22-25-9-10-26-22/h1-4,11-12,23,25,29-30H,5-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,23,24,9,10,25,29,26,30,19,20,17,18,15,16,13,14,11,12,21,22,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.2,27.2,28.2/rA:52NNN2N2NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s3s9;s2s4s10;s1;s2;s3s13;s4s14;;;s13s17;s14s18;s5s7s17;s6s8s18;s15;s16;s5;s6;s17s23;s18s24;s7s25;s8s26;s9;s9;s10;s10;s1;s2;s19;s20;s23;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2478879 0.0546191 0.0451496</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= 25200 NPrTT= 129982 LenC2= 17738 LenP2D= 53505.</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= 344 RedAO= T EigKep= 4.51D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 323 323 323 323 323 MxSgAt= 52 MxSgA2= 52.</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">-1287.48486382533</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.47284174893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012022076407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.29177523858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.181066510348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.58396124893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292186010349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.79262849319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208667244268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.87332254224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080694049042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88230109120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008978548966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88556120611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003260114905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88613392452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000572718413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88622108607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087161555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88623655400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015467924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88632830349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091749493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88632331800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004985495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88632941549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006097498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88632943737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88632952454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88632953262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88632953323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88632953317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.88632953323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</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">-1287.88632953</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.281738033310e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.055747581674e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.956435436912e+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">Keep J ints in memory in canonical form, NReq=1781558156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      379046 IEndB=      379046 NGot=  2818572288 MDV=  1057545773</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1057545773 LenY=  1057426996</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  59340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 2818571420 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="9">Keep J ints in memory in canonical form, NReq=1781194708.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 9.19D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 4.24D+02 4.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 1.43D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 1.01D-03 2.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 1.64D-07 2.72D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 1.51D-11 2.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 3.92D-15 4.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 762 with 159 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 322.88 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">457.500 3.592 364.139 -9.468 -7.477 147.006</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">760.169 4.857 740.856 -24.915 -29.369 249.564</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">PT5793.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 09:04:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-14.08095 -14.02382 -14.02011 -14.01839 -14.00058 -13.98002 -13.97149 -13.95551 -10.00111 -9.97380 -9.96975 -9.95405 -9.95249 -9.94922 -9.94479 -9.94083 -9.93799 -9.93604 -9.92856 -9.92777 -9.92532 -9.92328 -9.92168 -9.91645 -9.91109 -9.90799 -9.90527 -9.90136 -9.88845 -9.88366 -0.96467 -0.91716 -0.90602 -0.88244 -0.83377 -0.79712 -0.78668 -0.78326 -0.76453 -0.76118 -0.74584 -0.71254 -0.69889 -0.68603 -0.67130 -0.66004 -0.64646 -0.61798 -0.59743 -0.58076 -0.57275 -0.56164 -0.55544 -0.54203 -0.53892 -0.53066 -0.51839 -0.51207 -0.50089 -0.49195 -0.47855 -0.46158 -0.45815 -0.43925 -0.43578 -0.43165 -0.42701 -0.41820 -0.41732 -0.41173 -0.40778 -0.39680 -0.39185 -0.38301 -0.37833 -0.37506 -0.37028 -0.35910 -0.35643 -0.35492 -0.34753 -0.34327 -0.34003 -0.33849 -0.33315 -0.33164 -0.32857 -0.32655 -0.31353 -0.30670 -0.30414 -0.29947 -0.29071 -0.26794 -0.25843 -0.25279 -0.22932 -0.22301 -0.21643 -0.20419 -0.19330 -0.19172 -0.18615 -0.18609 -0.16221</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.08247 -0.05082 -0.04901 -0.02611 -0.01620 0.01245 0.02026 0.02712 0.04226 0.05089 0.06624 0.07151 0.08019 0.08798 0.09294 0.09899 0.10046 0.10090 0.10265 0.10834 0.11062 0.11439 0.12141 0.12380 0.13196 0.13510 0.13774 0.13818 0.14859 0.15113 0.15385 0.15508 0.15973 0.16058 0.17084 0.17383 0.17844 0.18239 0.18552 0.18929 0.19881 0.20392 0.20868 0.20984 0.21349 0.21850 0.22312 0.22711 0.23029 0.23165 0.23753 0.24655 0.24762 0.25072 0.25208 0.25624 0.25922 0.26594 0.27068 0.27295 0.27397 0.28411 0.28771 0.29031 0.29426 0.29734 0.30107 0.30524 0.31039 0.31621 0.32206 0.33121 0.33230 0.33718 0.33969 0.34506 0.34678 0.35053 0.35165 0.35743 0.35930 0.36164 0.36372 0.36445 0.36970 0.37343 0.37695 0.38104 0.38459 0.38620 0.38743 0.39429 0.39688 0.40066 0.40403 0.40582 0.41218 0.41301 0.41842 0.42349 0.42890 0.43852 0.44175 0.44798 0.45456 0.46202 0.47055 0.47282 0.47864 0.48047 0.49208 0.49817 0.50729 0.51089 0.51327 0.51773 0.52306 0.53140 0.54079 0.54302 0.54903 0.56565 0.56935 0.58445 0.58903 0.59381 0.59853 0.60907 0.61532 0.62007 0.62542 0.63733 0.63956 0.64782 0.65204 0.66015 0.66343 0.67490 0.67784 0.71033 0.71736 0.72040 0.73215 0.75123 0.76614 0.78310 0.79265 0.80600 0.81707 0.82680 0.83764 0.84858 0.86351 0.86713 0.87619 0.88859 0.90438 0.91615 0.91909 0.92373 0.93800 0.94100 0.94509 0.94734 0.95940 0.96782 0.97455 0.98087 1.00562 1.00901 1.01050 1.02058 1.03251 1.04047 1.05321 1.05352 1.06235 1.07268 1.08198 1.10199 1.10843 1.12730 1.12981 1.14974 1.15697 1.16745 1.17484 1.18121 1.19771 1.21080 1.22242 1.24315 1.26657 1.28932 1.31278 1.33868 1.34708 1.35301 1.36432 1.37158 1.38495 1.42545 1.43995 1.46435 1.48093 1.52178 1.53638 1.57607 1.59868 22.30735 22.35270 22.44432 22.49302 22.51624 22.51795 22.53657 22.54993 22.56086 22.59556 22.60099 22.60576 22.61514 22.62487 22.64247 22.65189 22.66872 22.70156 22.70968 22.74428 22.76998 22.80424 31.45967 31.47498 31.49648 31.53416 31.56059 31.58621 31.59014 31.61100</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">N N N N N N N N C C C C C C C C C C C C C C C C C C C C C C 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="52">-0.459665 -0.477112 -0.189042 -0.058823 -0.439938 -0.438316 -0.119686 -0.123589 -0.531834 -0.483109 0.273789 0.120958 0.265223 0.307545 0.051042 -0.030745 0.418268 0.413272 -0.529392 -0.546099 0.101541 0.094482 -0.353338 -0.345267 -0.395510 -0.396665 -0.374611 -0.393369 -0.478737 -0.479128 0.261119 0.225033 0.230917 0.256070 0.315478 0.396473 0.241143 0.234801 0.247394 0.244257 0.221803 0.231101 0.216109 0.225473 0.282116 0.274551 0.232929 0.231686 0.226227 0.225274 0.289510 0.288390</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N N N N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.144187 -0.080639 -0.189042 -0.058823 -0.150428 -0.149926 -0.119686 -0.123589 -0.045682 0.003879 0.273789 0.120958 0.265223 0.307545 0.051042 -0.030745 0.418268 0.413272 -0.288249 -0.311298 0.101541 0.094482 -0.105944 -0.101010 0.057394 0.044916 -0.092495 -0.118818 -0.014122 -0.027627</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">4.43596130e+00 -6.40342174e-01 -3.41672863e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.57500257e+02 3.59168236e+00 3.64138959e+02 -9.46792994e+00 -7.47735973e+00 1.47005547e+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">-3.9639 -0.0006 0.0007 0.0014 1.2073 5.3148 12.4923 25.6430 31.3908</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">12.4348 25.6253 31.3724 39.4629 53.0278 62.2801 72.7858 80.9114 99.9282 109.0700 127.3837 137.0287 141.9894 169.3915 183.1613 223.0821 230.3101 242.8125 276.9563 284.3998 287.6552 316.5383 354.0719 361.6859 370.5907 399.7954 419.7811 422.6640 432.8378 436.8568 463.0586 490.2940 520.4446 541.1951 549.4491 591.0065 595.7889 607.9788 650.0891 655.4568 679.3645 681.1895 684.7499 690.3496 691.3691 718.0544 730.5331 731.9445 773.9375 778.6958 816.6853 824.1536 831.3351 832.2030 851.1220 852.0003 862.4369 868.5489 874.8075 875.1436 900.0773 910.9582 920.0701 931.9767 941.4571 942.7958 963.5362 969.2802 982.8714 985.5096 988.2756 999.5371 1014.8237 1023.6900 1024.9568 1037.6183 1074.5923 1075.5198 1083.7121 1084.6408 1122.2407 1127.6113 1166.4935 1166.5063 1167.9187 1188.2654 1201.9260 1207.3676 1207.8381 1209.8568 1230.6439 1233.1102 1243.9134 1263.2327 1269.1378 1273.4150 1277.0575 1283.4104 1285.8022 1311.3884 1323.0441 1328.2317 1331.2300 1343.0665 1378.4012 1382.7172 1391.6893 1396.6434 1425.3824 1426.5711 1453.6982 1454.9978 1458.2832 1462.1202 1467.1042 1469.2898 1487.5300 1487.6855 1501.8691 1503.8308 1517.4429 1536.9334 1574.6465 1575.8228 1585.8996 1591.2921 1638.4087 1642.5615 2959.1619 2969.4768 2984.2023 2990.1893 2992.4294 2997.7373 3033.7970 3039.8117 3041.7279 3055.4387 3062.9834 3075.9752 3079.3260 3139.0346 3144.1775 3153.0775 3158.0846 3173.5544 3177.3863 3566.7325 3568.9214 3595.8357</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">5.0486 5.2164 4.1144 4.4498 3.7559 4.3981 5.4690 4.4387 5.3216 4.7650 2.9055 2.2564 2.5201 5.1555 4.7079 4.8376 4.2898 3.3707 4.0707 5.8471 4.9351 4.9182 4.4670 4.7550 4.1553 4.5732 1.5295 1.3698 2.7331 2.4337 3.5385 3.8155 3.6467 4.5318 4.6219 3.7462 4.8746 1.2837 5.2105 4.6815 4.5218 5.8156 4.8614 4.3387 5.0911 5.0875 4.1212 4.1245 3.5810 3.4751 4.8941 4.1984 1.4256 1.4422 1.5483 1.5185 5.4998 5.4703 1.6921 1.7077 3.0377 4.0963 3.9367 3.3778 3.7161 3.6863 3.8475 3.6093 1.3780 2.7392 1.3948 3.2649 1.2306 3.3988 3.2697 3.3641 1.9803 1.9027 2.1305 2.2081 1.5692 1.5314 1.1855 1.2011 1.1406 1.3679 2.4397 1.1208 2.2760 1.1005 1.8569 1.7230 1.9135 1.3219 1.3859 1.5358 1.6722 1.5985 1.5503 1.5227 1.6583 1.9868 2.1325 2.1810 3.5094 4.3449 3.0254 2.4946 2.4802 2.4307 1.1010 1.6839 2.3207 1.5150 1.3659 1.3821 3.3510 3.7712 1.1863 1.2116 3.7396 3.0004 6.5663 6.6095 7.8541 7.9001 7.1298 6.9482 1.0654 1.0647 1.0623 1.0657 1.0650 1.0651 1.0954 1.0999 1.0969 1.1039 1.1043 1.0961 1.0953 1.0920 1.0924 1.0882 1.0887 1.0971 1.0973 1.0785 1.0784 1.0815</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0005 0.0020 0.0024 0.0041 0.0062 0.0101 0.0171 0.0171 0.0313 0.0334 0.0278 0.0250 0.0299 0.0872 0.0931 0.1418 0.1341 0.1171 0.1840 0.2786 0.2406 0.2903 0.3299 0.3665 0.3362 0.4307 0.1588 0.1442 0.3017 0.2736 0.4470 0.5404 0.5820 0.7820 0.8221 0.7709 1.0195 0.2796 1.2974 1.1850 1.2296 1.5899 1.3430 1.2183 1.4338 1.5455 1.2959 1.3019 1.2638 1.2415 1.9232 1.6802 0.5805 0.5885 0.6608 0.6495 2.4102 2.4314 0.7629 0.7706 1.4500 2.0028 1.9635 1.7286 1.9406 1.9305 2.1046 1.9979 0.7843 1.5675 0.8026 1.9218 0.7467 2.0985 2.0238 2.1340 1.3473 1.2967 1.4742 1.5305 1.1644 1.1472 0.9504 0.9629 0.9167 1.1380 2.0766 0.9626 1.9563 0.9491 1.6569 1.5437 1.7444 1.2429 1.3152 1.4673 1.6068 1.5513 1.5101 1.5429 1.7102 2.0652 2.2267 2.3180 3.9286 4.8943 3.4523 2.8670 2.9689 2.9145 1.3709 2.1003 2.9077 1.9082 1.7322 1.7580 4.3687 4.9175 1.5765 1.6144 5.0735 4.1758 9.5927 9.6701 11.6385 11.7864 11.2764 11.0450 5.4966 5.5316 5.5739 5.6141 5.6187 5.6395 5.9399 5.9883 5.9796 6.0721 6.1044 6.1105 6.1189 6.3399 6.3630 6.3742 6.3973 6.5100 6.5270 8.0840 8.0932 8.2390</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.0627 2.4563 10.8160 0.9995 0.6312 0.2032 0.4386 1.1432 1.6436 0.0534 0.6100 0.3399 1.5679 2.4447 1.6609 6.8096 23.3467 12.5279 3.1008 3.8607 3.0088 6.0168 9.6820 13.4383 18.5897 27.4174 120.6754 74.0188 29.9232 7.1363 9.9479 15.1502 0.1175 2.4280 6.4680 8.8232 2.8116 76.1825 13.3956 8.6604 11.6699 2.5936 15.4192 23.3065 0.4450 9.5492 7.8092 8.2769 1.4418 0.8814 13.3758 2.6880 2.0782 2.0427 38.9585 24.8127 4.8939 4.8762 12.9909 33.8001 2.7028 20.7993 2.4611 2.8703 15.3378 19.5488 14.5212 22.6117 3.7422 27.4305 1.0674 1.6586 78.2693 6.6932 12.2859 5.8362 8.2183 7.6827 12.8157 16.5934 16.2475 12.5118 5.9766 8.2191 4.3989 39.4305 40.0769 1.0034 16.3672 0.4483 7.1012 16.7316 9.0471 39.2043 58.7844 21.7122 87.3128 16.3204 27.7446 4.5425 18.7780 52.7884 151.7604 145.2490 27.2072 12.1399 33.2228 6.0603 114.5721 142.6124 8.8187 35.5587 46.3148 13.8143 6.7086 19.6748 20.2820 4.9838 14.1346 17.6110 20.9763 119.5710 102.9204 61.7532 58.3602 17.7657 19.5264 6.5349 88.0375 90.2231 28.1276 85.5424 18.9539 70.2358 52.6459 25.2942 48.7838 54.6078 48.5144 2002.8318 15.8964 13.7269 7.4079 2.0394 1.6759 6.7069 4.1480 8.4270 6.7510 52.6107</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="H"
                        id="a51"
                        x3="-7.207677"
                        y3="-0.047657"
                        z3="0.149582"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.363892"
                        y3="-2.645522"
                        z3="-0.156625"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2889999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22N8/c1-3-15-17(11-13(1)21-23-7-8-24-21)29-19(27-15)5-6-20-28-16-4-2-14(12-18(16)30-20)22-25-9-10-26-22/h1-4,11-12,23,25,29-30H,5-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,23,24,9,10,25,29,26,30,19,20,17,18,15,16,13,14,11,12,21,22,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.2,27.2,28.2/rA:52NNN2N2NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s3s9;s2s4s10;s1;s2;s3s13;s4s14;;;s13s17;s14s18;s5s7s17;s6s8s18;s15;s16;s5;s6;s17s23;s18s24;s7s25;s8s26;s9;s9;s10;s10;s1;s2;s19;s20;s23;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
