<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000201664</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.14573"
                        y3="2.32814"
                        z3="1.30914"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.74075"
                        y3="-0.99136"
                        z3="-0.2234"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.54293"
                        y3="0.15007"
                        z3="0.64206"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.66364"
                        y3="1.15362"
                        z3="0.56531"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.19911"
                        y3="1.57745"
                        z3="-0.53789"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.99729"
                        y3="0.20185"
                        z3="0.93031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.39028"
                        y3="-0.87698"
                        z3="1.98593"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.38762"
                        y3="-1.84558"
                        z3="1.3087"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.79744"
                        y3="-0.15652"
                        z3="-0.3058"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.58363"
                        y3="-1.31031"
                        z3="-0.08163"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.83016"
                        y3="0.50241"
                        z3="-1.52613"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.40745"
                        y3="-1.80925"
                        z3="-1.08283"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.66312"
                        y3="-0.00277"
                        z3="-2.5392"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.43935"
                        y3="-1.14213"
                        z3="-2.31915"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.2507"
                        y3="1.26074"
                        z3="0.86471"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.86942"
                        y3="0.1793"
                        z3="-0.12325"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.33852"
                        y3="0.0417"
                        z3="0.03272"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.38347"
                        y3="-0.93695"
                        z3="-1.03193"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.83206"
                        y3="1.86694"
                        z3="-1.95427"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.63597"
                        y3="1.8924"
                        z3="-0.28849"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.26383"
                        y3="1.23007"
                        z3="1.2960"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.84371"
                        y3="-0.39325"
                        z3="2.86674"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.50436"
                        y3="-1.41861"
                        z3="2.35919"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.34365"
                        y3="-1.88904"
                        z3="1.86136"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.99454"
                        y3="-2.87867"
                        z3="1.28601"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.16199"
                        y3="-0.71495"
                        z3="0.22618"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.22504"
                        y3="1.39045"
                        z3="-1.69787"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.01474"
                        y3="-2.69499"
                        z3="-0.92022"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.70069"
                        y3="0.50198"
                        z3="-3.5024"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.07991"
                        y3="-1.52207"
                        z3="-3.11372"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.29606"
                        y3="0.02919"
                        z3="0.91077"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.19271"
                        y3="2.03201"
                        z3="0.72452"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.97191"
                        y3="-0.86962"
                        z3="-2.04684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.08118"
                        y3="-1.92388"
                        z3="-0.64969"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.47511"
                        y3="-0.92423"
                        z3="-1.10789"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.7793"
                        y3="1.5940"
                        z3="-2.13263"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.4509"
                        y3="1.3572"
                        z3="-2.70744"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.91609"
                        y3="2.95486"
                        z3="-2.11817"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.80777"
                        y3="2.95858"
                        z3="-0.5145"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.34876"
                        y3="1.29781"
                        z3="-0.87896"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.86316"
                        y3="1.74988"
                        z3="0.78034"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C 15 H 21 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17939999999987</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/C15H21N3O2/c1-10(18(2)3)14(19)17-15(20)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13,16-17H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,14,13,12,11,8,7,16,10,9,6,17,15,3,4,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:41O1O1NNNCCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s9;s10;s11;s12s13;s1s3s4;s5;s2s4s16;s16;s5;s5;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-3423.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=000201664.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000201664</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 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 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="41">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 16 16 16 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">15 17 6 15 26 15 17 32 16 19 20 7 9 21 8 22 23 10 24 25 10 11 12 13 27 14 28 14 29 30 17 18 31 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2223 1.2207 1.4836 1.3831 1.0326 1.4483 1.4055 1.0377 1.4951 1.4915 1.492 1.5597 1.5155 1.1234 1.5465 1.1025 1.1034 1.5026 1.1051 1.1056 1.4141 1.3873 1.3893 1.4055 1.0882 1.4052 1.0862 1.3961 1.0881 1.089 1.545 1.5284 1.1286 1.0972 1.1007 1.0944 1.1021 1.1 1.1034 1.1033 1.1001 1.102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">6 6 15 15 15 17 16 16 19 3 3 3 7 7 9 6 6 6 8 8 22 7 7 7 10 10 24 6 6 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 3 5 5 5 17 17 18 2 2 4 16 16 16 33 33 34 5 5 5 36 36 37 5 5 5 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">15 26 26 17 32 32 19 20 20 7 9 21 9 21 21 8 22 23 22 23 23 10 24 25 24 25 25 10 11 11 9 12 12 13 27 27 14 28 28 14 29 29 13 30 30 3 4 4 17 18 31 18 31 31 4 16 16 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">120.2118 117.9778 121.7247 127.2504 113.7704 118.8805 112.9907 111.3095 110.7789 110.7545 110.5402 109.1349 104.8001 110.6703 110.8969 107.4179 109.9301 111.4799 111.0662 111.0075 105.982 105.4385 111.3182 111.4056 111.3376 111.1155 106.3252 110.9277 128.1447 120.9243 111.396 128.0411 120.5626 118.5108 120.8843 120.6049 118.4914 121.1 120.4086 120.6136 119.4586 119.9278 120.8972 119.3173 119.7855 125.008 117.1405 117.8474 109.2553 116.3548 107.1636 109.1626 105.6784 108.689 120.9218 122.6443 116.3332 112.2689 110.8562 111.6094 105.8563 108.0137 107.9673 109.9185 114.9487 108.2809 108.1692 107.0308 108.2006 108.6451 114.8461 109.4745 108.1462 106.9511 108.4884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">15 15 15 26 26 26 6 6 26 26 17 17 32 32 15 15 32 32 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 3 3 3 9 9 9 21 21 21 3 3 7 7 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 6 6 11 11 6 6 10 10 8 8 9 9 9 9 27 27 10 10 28 28 11 11 29 29 5 5 18 18 31 31 5 5 5 17 17 17 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">6 6 6 6 6 6 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">7 9 21 7 9 21 1 4 1 4 1 3 1 3 2 16 2 16 17 18 31 17 18 31 36 37 38 36 37 38 39 40 41 39 40 41 8 22 23 8 22 23 8 22 23 10 11 10 11 10 11 10 24 25 10 24 25 10 24 25 9 12 9 12 9 12 8 12 8 12 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 2 4 2 4 2 4 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-120.7153 123.5815 1.361 62.5928 -53.1104 -175.331 0.7741 -179.9828 177.3394 -3.4175 -178.9985 1.6982 -2.6849 178.0117 -0.671 -177.118 -176.8178 6.7352 -72.6272 51.5043 173.3261 161.9815 -73.887 47.9348 52.2055 -70.0962 168.8071 177.8826 55.581 -65.5158 -174.4548 64.3164 -57.9871 58.9311 -62.2977 175.3988 -118.024 121.0138 3.7934 1.1993 -119.7629 123.0166 120.8025 -0.1597 -117.3801 118.8498 -61.8077 -0.5174 178.8251 -119.9689 59.3737 -1.4251 -122.288 119.2177 118.819 -2.0438 -120.5381 -123.5367 115.6004 -2.8939 1.151 -178.6468 122.0011 -57.7967 -119.6817 60.5205 -0.4021 179.413 -179.7994 0.0157 -179.3303 0.7006 -0.0461 179.9848 179.8214 -0.2385 0.0401 179.9801 0.0208 179.9999 179.99 -0.0309 -0.0654 179.9579 179.9941 0.0175 0.0355 -179.988 -179.9436 0.0329 146.5524 -37.0675 18.2941 -165.3258 -98.4415 77.9386 -61.2057 -179.3674 60.2366 62.9734 -55.1883 -175.5844 177.7804 59.6187 -60.7774</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">232</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13203 NPrTT= 66913 LenC2= 11313 LenP2D= 35626.</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= 242 RedAO= T EigKep= 6.11D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 29 out of a maximum of 232</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="117">0.00126 0.00231 0.00245 0.00397 0.00486 0.00494 0.00602 0.00975 0.01038 0.01299 0.01338 0.01558 0.01648 0.01969 0.02058 0.02086 0.02089 0.02135 0.02159 0.02185 0.02723 0.03249 0.03457 0.03558 0.03762 0.04424 0.04829 0.05156 0.05310 0.05335 0.05499 0.05760 0.05872 0.05907 0.06680 0.06880 0.06947 0.07062 0.07178 0.07309 0.07397 0.07805 0.08165 0.10251 0.13383 0.13419 0.15263 0.15700 0.15947 0.15994 0.16002 0.16004 0.16015 0.16018 0.16039 0.16053 0.16087 0.16137 0.16259 0.16538 0.18481 0.18936 0.19389 0.20664 0.21516 0.21810 0.22003 0.22624 0.22913 0.23182 0.24314 0.24684 0.25045 0.26180 0.26296 0.27139 0.28868 0.29700 0.30737 0.31255 0.31976 0.32402 0.32646 0.33117 0.33133 0.33313 0.33334 0.33370 0.33430 0.33472 0.33500 0.33598 0.33615 0.33713 0.33811 0.34111 0.34391 0.34705 0.34944 0.35018 0.35080 0.35201 0.35268 0.38644 0.40409 0.41673 0.41887 0.42176 0.43399 0.45300 0.45539 0.46593 0.48254 0.48553 0.57107 0.75938 0.93372</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.34186402D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00105938 0.00000099</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000093 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="222">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="222">2.39321 2.40663 2.77184 2.59746 1.95404 2.71488 2.61193 1.95676 2.82127 2.80358 2.79690 2.96092 2.88838 2.09310 2.94513 2.08409 2.09096 2.88196 2.09541 2.08768 2.67871 2.66072 2.66255 2.67746 2.07134 2.67845 2.07209 2.67626 2.07103 2.07139 2.93484 2.92424 2.09812 2.08510 2.08292 2.08728 2.08648 2.10418 2.08688 2.08724 2.10826 2.08644 2.12031 2.11175 2.05027 2.25663 2.04955 1.97700 1.99979 1.98781 1.95843 1.99267 1.98608 1.85048 1.79313 1.91395 1.92838 1.83164 1.95387 1.89234 1.98117 1.91572 1.88724 1.79881 1.92885 1.97039 1.92285 1.97567 1.86795 1.92480 2.24634 2.11185 1.92658 2.25811 2.09839 2.07379 2.10334 2.10600 2.07824 2.10708 2.09783 2.10068 2.09304 2.08946 2.10340 2.09134 2.08844 2.19793 2.08184 2.00342 1.92258 2.04064 1.84931 1.93474 1.82328 1.87782 2.17439 2.13261 1.97513 1.94905 1.90836 1.93104 1.87580 1.89788 1.90033 1.92110 1.97908 1.90145 1.89041 1.88321 1.88601 1.90622 1.98033 1.91727 1.88136 1.88417 1.89190 -1.82472 2.40738 0.28430 1.27125 -0.77984 -2.90291 -0.03023 3.11395 -3.12774 0.01644 3.13926 -0.00473 -0.00412 3.13507 0.00791 -3.08515 -3.13195 0.05818 -1.40260 0.82634 2.91812 2.59263 -1.46162 0.63016 0.88196 -1.23866 2.94363 -3.09912 1.06344 -1.03746 -2.99077 1.19325 -0.92735 0.98434 -1.11482 3.04776 -2.64703 1.47969 -0.60074 -0.48807 -2.64453 1.55822 1.56279 -0.59367 -2.67411 2.47428 -0.68868 0.31094 -2.85202 -1.72966 1.39056 0.48715 -1.56704 2.62476 2.62604 0.57184 -1.51954 -1.54311 2.68589 0.59451 -0.30758 2.85020 1.75083 -1.37458 -2.44165 0.71613 -0.00352 3.12359 -3.12566 0.00145 -3.12475 0.02760 -0.00654 -3.13738 3.12805 -0.02172 0.00402 3.13744 0.00618 -3.13148 3.13700 -0.00065 -0.00435 3.13136 -3.13782 -0.00210 -0.00077 -3.13650 3.13689 0.00117 2.83943 -0.34938 0.55326 -2.63555 -1.46455 1.62983 -1.06082 -3.13450 1.05580 1.16219 -0.91148 -3.00437 -3.13737 1.07215 -1.02074</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000019 0.000004 0.004545 0.001059</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">-6.361000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 16 16 16 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">15 17 6 15 26 15 17 32 16 19 20 7 9 21 8 22 23 10 24 25 10 11 12 13 27 14 28 14 29 30 17 18 31 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2664 1.2735 1.4668 1.3745 1.034 1.4367 1.3822 1.0355 1.493 1.4836 1.4801 1.5669 1.5285 1.1076 1.5585 1.1029 1.1065 1.5251 1.1088 1.1048 1.4175 1.408 1.409 1.4169 1.0961 1.4174 1.0965 1.4162 1.0959 1.0961 1.553 1.5474 1.1103 1.1034 1.1022 1.1045 1.1041 1.1135 1.1043 1.1045 1.1156 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">6 6 15 15 15 17 16 16 19 3 3 3 7 7 9 6 6 6 8 8 22 7 7 7 10 10 24 6 6 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 3 5 5 5 17 17 18 2 2 4 16 16 16 33 33 34 5 5 5 36 36 37 5 5 5 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">15 26 26 17 32 32 19 20 20 7 9 21 9 21 21 8 22 23 22 23 23 10 24 25 24 25 25 10 11 11 9 12 12 13 27 27 14 28 28 14 29 29 13 30 30 3 4 4 17 18 31 18 31 31 4 16 16 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">121.4846 120.9944 117.4719 129.2952 117.4308 113.2739 114.5798 113.8932 112.2095 114.1714 113.7938 106.0248 102.7385 109.6615 110.488 104.9452 111.9485 108.4229 113.5128 109.7626 108.1307 103.0642 110.515 112.8949 110.1713 113.1978 107.0258 110.283 128.7059 120.9999 110.3851 129.3799 120.2287 118.8196 120.5127 120.6648 119.0743 120.727 120.197 120.3603 119.9221 119.7173 120.5157 119.8248 119.6587 125.9319 119.2807 114.7873 110.1556 116.9201 105.9579 110.8525 104.4664 107.5914 124.5836 122.1894 113.1666 111.6721 109.3411 110.6405 107.4753 108.7407 108.8808 110.0711 113.3932 108.9452 108.3128 107.9 108.0603 109.2183 113.4644 109.8515 107.7941 107.9548 108.398</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">15 15 15 26 26 26 6 6 26 26 17 17 32 32 15 15 32 32 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 3 3 3 9 9 9 21 21 21 3 3 7 7 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 6 6 11 11 6 6 10 10 8 8 9 9 9 9 27 27 10 10 28 28 11 11 29 29 5 5 18 18 31 31 5 5 5 17 17 17 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">6 6 6 6 6 6 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">7 9 21 7 9 21 1 4 1 4 1 3 1 3 2 16 2 16 17 18 31 17 18 31 36 37 38 36 37 38 39 40 41 39 40 41 8 22 23 8 22 23 8 22 23 10 11 10 11 10 11 10 24 25 10 24 25 10 24 25 9 12 9 12 9 12 8 12 8 12 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 2 4 2 4 2 4 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-104.5486 137.9327 16.2895 72.8372 -44.6814 -166.3247 -1.7319 178.4162 -179.2062 0.9419 179.8666 -0.2709 -0.2361 179.6265 0.4533 -176.766 -179.4475 3.3332 -80.3629 47.3456 167.1961 148.5466 -83.7449 36.1056 50.5329 -70.97 168.6575 -177.5667 60.9305 -59.442 -171.3587 68.3682 -53.1333 56.3984 -63.8747 174.6238 -151.6638 84.7799 -34.42 -27.9642 -151.5205 89.2796 89.5412 -34.015 -153.215 141.7659 -39.4584 17.8156 -163.4087 -99.1024 79.6733 27.9117 -89.7848 150.3879 150.4608 32.7643 -87.063 -88.4135 153.89 34.0628 -17.6231 163.3045 100.3149 -78.7575 -139.8961 41.0315 -0.2015 178.9687 -179.0869 0.0833 -179.0349 1.5812 -0.3747 -179.7586 179.2241 -1.2442 0.2304 179.7621 0.3539 -179.4204 179.7369 -0.0375 -0.2494 179.4138 -179.7837 -0.1205 -0.0443 -179.708 179.7305 0.0668 162.6874 -20.0177 31.6994 -151.0057 -83.9124 93.3825 -60.7807 -179.5934 60.4929 66.5886 -52.224 -172.1377 -179.7578 61.4295</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.145728"
                                 y3="2.328144"
                                 z3="1.309144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.740746"
                                 y3="-0.991355"
                                 z3="-0.223397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.54293"
                                 y3="0.150069"
                                 z3="0.642059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.663642"
                                 y3="1.153616"
                                 z3="0.565306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.199107"
                                 y3="1.577449"
                                 z3="-0.537885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.99729"
                                 y3="0.201853"
                                 z3="0.930309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.390278"
                                 y3="-0.876978"
                                 z3="1.98593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.387618"
                                 y3="-1.845578"
                                 z3="1.308703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.79744"
                                 y3="-0.156518"
                                 z3="-0.305801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.583627"
                                 y3="-1.31031"
                                 z3="-0.081625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.830163"
                                 y3="0.502411"
                                 z3="-1.526133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.407451"
                                 y3="-1.809249"
                                 z3="-1.082825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.663121"
                                 y3="-0.002772"
                                 z3="-2.5392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.439351"
                                 y3="-1.14213"
                                 z3="-2.319151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.250698"
                                 y3="1.260741"
                                 z3="0.864714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.869423"
                                 y3="0.179297"
                                 z3="-0.123254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.338518"
                                 y3="0.0417"
                                 z3="0.032723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.383469"
                                 y3="-0.936945"
                                 z3="-1.031934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.83206"
                                 y3="1.866937"
                                 z3="-1.954273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.635968"
                                 y3="1.892396"
                                 z3="-0.28849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.263832"
                                 y3="1.230068"
                                 z3="1.296001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.843711"
                                 y3="-0.39325"
                                 z3="2.866739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.504359"
                                 y3="-1.418605"
                                 z3="2.359186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.343653"
                                 y3="-1.889036"
                                 z3="1.861356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.994544"
                                 y3="-2.878672"
                                 z3="1.286011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.161993"
                                 y3="-0.714953"
                                 z3="0.226176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.225035"
                                 y3="1.390448"
                                 z3="-1.697868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.014742"
                                 y3="-2.69499"
                                 z3="-0.920224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.700693"
                                 y3="0.501981"
                                 z3="-3.502396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.079913"
                                 y3="-1.522071"
                                 z3="-3.113717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.296061"
                                 y3="0.029185"
                                 z3="0.91077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.192708"
                                 y3="2.032006"
                                 z3="0.724515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.971913"
                                 y3="-0.869615"
                                 z3="-2.046837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.081181"
                                 y3="-1.923882"
                                 z3="-0.64969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.475107"
                                 y3="-0.924229"
                                 z3="-1.107886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.779301"
                                 y3="1.594004"
                                 z3="-2.132626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.450895"
                                 y3="1.3572"
                                 z3="-2.707436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.916091"
                                 y3="2.954861"
                                 z3="-2.118169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.807768"
                                 y3="2.958577"
                                 z3="-0.514502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.348758"
                                 y3="1.297811"
                                 z3="-0.878955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.863158"
                                 y3="1.749883"
                                 z3="0.780335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 21 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17939999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21N3O2/c1-10(18(2)3)14(19)17-15(20)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13,16-17H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,14,13,12,11,8,7,16,10,9,6,17,15,3,4,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:41O1O1NNNCCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s9;s10;s11;s12s13;s1s3s4;s5;s2s4s16;s16;s5;s5;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.114188 0.000000 2.312311 2.695745 0.000000 2.281804 2.286678 2.425275 0.000000 4.780445 3.569481 5.090835 2.797364 0.000000 2.844804 4.089951 1.483554 3.800198 6.514844 0.000000 3.971001 4.686104 2.504697 4.751395 7.470867 1.559696 0.000000 5.284866 5.420069 3.538258 5.921405 8.525573 2.503631 1.546451 0.000000 3.976578 4.615070 2.464802 4.730384 7.211947 1.515466 2.436570 2.409950 0.000000 5.195357 5.335802 3.449966 5.832948 8.313740 2.413941 2.426240 1.502645 1.414065 0.000000 4.310254 4.982135 3.171220 4.999247 7.179344 2.611153 3.798789 3.722916 1.387252 2.437267 0.000000 6.403266 6.261621 4.663547 6.953638 9.264962 3.729090 3.788849 2.600151 2.434630 1.389254 2.833396 0.000000 5.710952 5.961713 4.458628 6.272926 8.265409 3.854135 4.781335 4.275300 2.400232 2.784897 1.405466 2.436886 0.000000 6.606249 6.527520 5.061683 7.130012 9.229950 4.281231 4.775220 3.842175 2.778647 2.401473 2.433697 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6821397 0.1481485 0.1425410</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-10.02301 -10.01391 -9.95112 -9.93537 -9.92144 -9.91940 -9.90147 -9.89829 -9.89759 -9.89637 -9.89603 -9.89549 -9.89443 -9.89110 -9.88824 -0.99535 -0.97299 -0.85544 -0.84445 -0.82712 -0.78630 -0.73141 -0.70400 -0.68453 -0.64943 -0.64782 -0.63255 -0.61437 -0.57673 -0.54997 -0.54084 -0.52675 -0.52261 -0.51582 -0.48446 -0.46110 -0.45028 -0.44776 -0.42572 -0.41310 -0.41102 -0.40145 -0.39699 -0.39376 -0.38445 -0.37491 -0.37288 -0.36516 -0.35949 -0.35510 -0.35345 -0.34735 -0.34143 -0.33203 -0.32838 -0.32494 -0.31580 -0.31345 -0.30947 -0.30048 -0.29118 -0.28788 -0.23818 -0.23196 -0.22669 -0.21617 -0.20752 -0.20134 -0.18452</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.04942 -0.03402 -0.02477 0.02881 0.06502 0.07944 0.08695 0.09219 0.09515 0.09771 0.10178 0.10547 0.10868 0.11069 0.12389 0.12581 0.12868 0.13303 0.13710 0.14269 0.14698 0.15079 0.15392 0.15782 0.16186 0.16765 0.17169 0.17750 0.18272 0.18962 0.20506 0.20865 0.21222 0.21919 0.22138 0.22619 0.23090 0.24090 0.24662 0.24998 0.25577 0.26076 0.26545 0.27511 0.27750 0.28244 0.29350 0.29785 0.29997 0.30614 0.31796 0.32257 0.33166 0.33333 0.33804 0.33981 0.34807 0.35380 0.36466 0.37458 0.37508 0.37765 0.38287 0.38638 0.39663 0.40866 0.41262 0.41488 0.42721 0.43086 0.43248 0.43959 0.44461 0.45510 0.45761 0.46525 0.47251 0.48351 0.49222 0.50362 0.51886 0.53221 0.53751 0.54559 0.55159 0.57369 0.57613 0.59222 0.63477 0.63828 0.64027 0.64524 0.64904 0.66270 0.69338 0.72139 0.73212 0.74437 0.75921 0.77720 0.78110 0.79819 0.80188 0.83394 0.84901 0.87448 0.88917 0.91710 0.92414 0.92678 0.93039 0.93616 0.94778 0.96118 0.97251 0.98984 0.99325 1.00870 1.01533 1.02740 1.03998 1.05100 1.06694 1.08139 1.09002 1.09824 1.11452 1.11834 1.13085 1.14054 1.16359 1.17979 1.18647 1.19675 1.19841 1.21974 1.23982 1.26721 1.29601 1.32267 1.37237 1.40754 1.46487 1.47614 1.49861 1.56052 1.66553 1.70859 22.31438 22.41067 22.43051 22.53596 22.53929 22.58115 22.58564 22.59766 22.60725 22.63781 22.65150 22.68965 22.71117 22.73343 22.81925 31.48401 31.50188 31.50892 41.54226 41.56443</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="242">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-18.75482 -18.72726 -14.03131 -14.01180 -14.00985 -10.02301 -10.01391 -9.95112 -9.93537 -9.92144 -9.91940 -9.90147 -9.89829 -9.89759 -9.89637 -9.89603 -9.89549 -9.89443 -9.89110 -9.88824 -0.99535 -0.97299 -0.85544 -0.84445 -0.82712 -0.78630 -0.73141 -0.70400 -0.68453 -0.64943 -0.64782 -0.63255 -0.61437 -0.57673 -0.54997 -0.54084 -0.52675 -0.52261 -0.51582 -0.48446 -0.46110 -0.45028 -0.44776 -0.42572 -0.41310 -0.41102 -0.40145 -0.39699 -0.39376 -0.38445 -0.37491 -0.37288 -0.36516 -0.35949 -0.35510 -0.35345 -0.34735 -0.34143 -0.33203 -0.32838 -0.32494 -0.31580 -0.31345 -0.30947 -0.30048 -0.29118 -0.28788 -0.23818 -0.23196 -0.22669 -0.21617 -0.20752 -0.20134 -0.18452 -0.04942 -0.03402 -0.02477 0.02881 0.06502 0.07944 0.08695 0.09219 0.09515 0.09771 0.10178 0.10547 0.10868 0.11069 0.12389 0.12581 0.12868 0.13303 0.13710 0.14269 0.14698 0.15079 0.15392 0.15782 0.16186 0.16765 0.17169 0.17750 0.18272 0.18962 0.20506 0.20865 0.21222 0.21919 0.22138 0.22619 0.23090 0.24090 0.24662 0.24998 0.25577 0.26076 0.26545 0.27511 0.27750 0.28244 0.29350 0.29785 0.29997 0.30614 0.31796 0.32257 0.33166 0.33333 0.33804 0.33981 0.34807 0.35380 0.36466 0.37458 0.37508 0.37765 0.38287 0.38638 0.39663 0.40866 0.41262 0.41488 0.42721 0.43086 0.43248 0.43959 0.44461 0.45510 0.45761 0.46525 0.47251 0.48351 0.49222 0.50362 0.51886 0.53221 0.53751 0.54559 0.55159 0.57369 0.57613 0.59222 0.63477 0.63828 0.64027 0.64524 0.64904 0.66270 0.69338 0.72139 0.73212 0.74437 0.75921 0.77720 0.78110 0.79819 0.80188 0.83394 0.84901 0.87448 0.88917 0.91710 0.92414 0.92678 0.93039 0.93616 0.94778 0.96118 0.97251 0.98984 0.99325 1.00870 1.01533 1.02740 1.03998 1.05100 1.06694 1.08139 1.09002 1.09824 1.11452 1.11834 1.13085 1.14054 1.16359 1.17979 1.18647 1.19675 1.19841 1.21974 1.23982 1.26721 1.29601 1.32267 1.37237 1.40754 1.46487 1.47614 1.49861 1.56052 1.66553 1.70859 22.31438 22.41067 22.43051 22.53596 22.53929 22.58115 22.58564 22.59766 22.60725 22.63781 22.65150 22.68965 22.71117 22.73343 22.81925 31.48401 31.50188 31.50892 41.54226 41.56443</array>
                     <matrix cols="242"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.13242 0.85929 0.96758 0.83368 1.26870 1.08276 1.06961 0.42319 0.25613 0.36892 1.13240 0.85930 0.96638 0.84113 1.25433 1.11437 1.05707 0.37122 0.26272 0.37660 1.15917 0.83115 0.82553 0.70797 0.95402 1.00505 1.15194 0.13850 0.16551 0.44902 1.15922 0.83104 0.82841 0.74813 0.96575 1.01495 1.12126 0.15788 0.18370 0.42532 1.15948 0.83085 0.83630 0.75245 0.98503 1.00183 0.99778 0.18843 0.21900 0.16261 1.17434 0.81403 0.72740 0.63976 0.76225 0.95620 0.88172 -0.00671 0.18737 0.07729 1.17429 0.81419 0.72446 0.62739 0.90576 0.86312 0.89688 0.19785 0.11369 0.17088 1.17423 0.81419 0.72314 0.64344 0.90557 0.91103 0.87406 0.20527 0.18604 0.12998 1.17437 0.81377 0.75651 0.40254 0.83388 0.87070 0.90195 0.06742 -0.04496 -0.04841 1.17439 0.81381 0.75947 0.38448 0.83746 0.86418 0.89654 0.05708 -0.01442 -0.02808 1.17435 0.81400 0.75271 0.53468 0.83946 0.88695 0.90849 0.20612 0.22618 0.06551 1.17433 0.81404 0.75095 0.53359 0.84557 0.88714 0.90681 0.20286 0.22195 0.05486 1.17438 0.81414 0.75506 0.50942 0.83092 0.87229 0.91939 0.11839 0.08877 0.15304 1.17439 0.81414 0.75613 0.51128 0.83714 0.86924 0.91250 0.18786 0.07550 0.09668 1.17443 0.81437 0.79139 0.13849 0.84344 0.87442 0.80021 0.08219 0.11050 0.13994 1.17437 0.81401 0.73068 0.59250 0.86727 0.81270 0.91088 0.08394 0.01978 0.15285 1.17455 0.81395 0.79314 0.28003 0.91925 0.83037 0.73576 0.05776 0.07286 0.14949 1.17418 0.81434 0.72450 0.68580 0.92319 0.90008 0.91074 0.21189 0.18446 0.19186 1.17427 0.81433 0.73226 0.70195 0.93995 0.94221 0.80237 0.20936 0.23191 0.09653 1.17429 0.81431 0.73525 0.68454 0.79755 0.93987 0.94220 0.09502 0.22144 0.21567 0.50178 0.22030 0.51630 0.24753 0.51365 0.25040 0.51272 0.25376 0.51313 0.25470 0.47082 0.16414 0.51855 0.22439 0.52070 0.23273 0.51986 0.25147 0.51975 0.25243 0.50467 0.25358 0.47176 0.16552 0.51280 0.25123 0.50648 0.23882 0.51497 0.26554 0.51392 0.24201 0.51574 0.27021 0.51281 0.25469 0.51286 0.25688 0.51585 0.27885 0.51420 0.25752</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9589 -1.3068 -1.1182</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4224</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.8491 -124.4809 -114.5339</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.3194 -2.0744 -8.9115</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.4389 -13.1929 -3.2459 11.3194 -2.0744 -8.9115</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">95.3223 -60.5216 68.7018 -3.3007 -12.6996 17.7006 -12.9394 -13.7915 13.4861 -4.8079</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7614.5637 -1368.9793 -1306.8052 -606.5105 13.8725 -793.8020 -45.7561 69.5591 -10.8841 -1465.6576 -1444.7792 -462.7347 7.8705 0.4228 -271.8458</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.000108"
                                 y3="2.235752"
                                 z3="1.284212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.750049"
                                 y3="-1.130364"
                                 z3="-0.664285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.460152"
                                 y3="0.114529"
                                 z3="0.376063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.738252"
                                 y3="0.994844"
                                 z3="0.342648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.254881"
                                 y3="1.542762"
                                 z3="-0.303257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.888249"
                                 y3="0.120759"
                                 z3="0.710704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.267985"
                                 y3="-0.80104"
                                 z3="1.919468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.743338"
                                 y3="-1.226472"
                                 z3="1.652546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.786275"
                                 y3="-0.404671"
                                 z3="-0.408977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.847996"
                                 y3="-1.172393"
                                 z3="0.132036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.678137"
                                 y3="-0.193275"
                                 z3="-1.796805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.817109"
                                 y3="-1.740968"
                                 z3="-0.71809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.648576"
                                 y3="-0.769794"
                                 z3="-2.653158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.710703"
                                 y3="-1.537816"
                                 z3="-2.116791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.359322"
                                 y3="1.167239"
                                 z3="0.707062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.887497"
                                 y3="0.10107"
                                 z3="-0.427573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.351043"
                                 y3="-0.073948"
                                 z3="-0.283912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.413458"
                                 y3="-0.651036"
                                 z3="-1.673476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.049258"
                                 y3="2.340603"
                                 z3="-1.537035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.588928"
                                 y3="1.771976"
                                 z3="0.295362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.141685"
                                 y3="1.172154"
                                 z3="0.949802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.125167"
                                 y3="-0.291632"
                                 z3="2.887142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.6122"
                                 y3="-1.692023"
                                 z3="1.899295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.445873"
                                 y3="-0.500859"
                                 z3="2.110215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.98652"
                                 y3="-2.219809"
                                 z3="2.070429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.024547"
                                 y3="-0.702832"
                                 z3="-0.083708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.851618"
                                 y3="0.398457"
                                 z3="-2.206881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.639609"
                                 y3="-2.339486"
                                 z3="-0.308715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.576425"
                                 y3="-0.624747"
                                 z3="-3.737061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.452421"
                                 y3="-1.982572"
                                 z3="-2.790256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.308762"
                                 y3="-0.399723"
                                 z3="0.469343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.391181"
                                 y3="1.766348"
                                 z3="0.56775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.036754"
                                 y3="-0.203246"
                                 z3="-2.608911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.06492"
                                 y3="-1.696269"
                                 z3="-1.643045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.517746"
                                 y3="-0.642994"
                                 z3="-1.69574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.030151"
                                 y3="2.176539"
                                 z3="-1.928923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.777417"
                                 y3="2.101326"
                                 z3="-2.344734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.150088"
                                 y3="3.412611"
                                 z3="-1.291739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.717702"
                                 y3="2.850789"
                                 z3="0.494218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.431396"
                                 y3="1.442733"
                                 z3="-0.357717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.664771"
                                 y3="1.236979"
                                 z3="1.258197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 21 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17939999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21N3O2/c1-10(18(2)3)14(19)17-15(20)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13,16-17H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,14,13,12,11,8,7,16,10,9,6,17,15,3,4,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:41O1O1NNNCCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s9;s10;s11;s12s13;s1s3s4;s5;s2s4s16;s16;s5;s5;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.264935 0.000000 2.352905 2.741728 0.000000 2.333997 2.351715 2.368343 0.000000 4.593843 3.681050 4.973215 2.655340 0.000000 2.892749 4.085722 1.466794 3.748466 6.386569 0.000000 3.843163 4.788406 2.547278 4.664922 7.278853 1.566852 0.000000 5.112343 5.962738 3.769218 6.057880 8.687079 2.478599 1.558495 0.000000 4.195551 4.601092 2.509323 4.795302 7.306268 1.528467 2.418138 2.416858 0.000000 5.267909 5.654556 3.632245 5.995618 8.556762 2.418203 2.414384 1.525067 1.417513 0.000000 4.750351 4.665787 3.120186 5.049097 7.301456 2.647667 3.787913 3.755019 1.407994 2.459201 0.000000 6.559657 6.595703 4.860362 7.182102 9.656914 3.753092 3.786583 2.652848 2.450618 1.408961 2.852049 0.000000 6.152161 5.764615 4.486007 6.411452 8.563561 3.899667 4.776601 4.330892 2.431713 2.821198 1.416851 2.460313 0.000000 6.928086 6.634539 5.197283 7.352021 9.651972 4.325718 4.775049 3.903925 2.811418 2.436189 2.457947 1.417377 1.416214 0.000000 1.266434 3.015576 1.374517 1.436651 4.041923 2.479256 3.499543 4.843100 3.689339 4.848305 4.164914 6.106076 5.577313 6.402860 0.000000 4.753827 2.478134 4.421319 2.451801 1.492951 5.886876 6.649238 8.019907 6.692933 7.859562 6.713344 8.902116 7.905949 8.914507 3.856440 0.000000 3.649743 1.273535 2.893770 1.382175 2.497745 4.358758 5.169039 6.497666 5.149471 6.309332 5.253164 7.372236 6.487908 7.441142 2.547455 1.553049 0.000000 6.046415 2.888247 5.342170 3.732346 2.591409 6.781704 7.587716 8.827620 7.314083 8.472503 7.107425 9.343666 8.122209 9.177866 5.040745 1.547441 2.552935 0.000000 4.936198 4.253900 5.380532 3.268796 1.483590 6.725625 7.856520 9.144507 7.452084 8.803043 7.193460 9.795017 8.377168 9.597664 4.475308 2.504512 3.206916 3.016813 0.000000 5.694544 4.907290 6.272560 3.928598 1.480056 7.668586 8.425510 9.895647 8.682045 9.886937 8.751214 11.029663 10.024263 11.084025 5.280529 2.491872 3.771856 3.336021 2.460000 0.000000 2.414611 4.801298 2.067680 3.931155 6.528672 1.107623 2.202204 2.968594 2.179026 3.012830 3.113844 4.292557 4.361560 4.831954 2.512764 6.276576 4.822802 7.292154 6.773286 7.781417 0.000000 3.670674 5.322913 3.040190 4.801612 7.365369 2.227797 1.102853 2.239783 3.363664 3.366673 4.717500 4.727031 5.765790 5.768649 3.612996 6.877040 5.489939 7.980102 8.039000 8.395420 2.428215 0.000000 4.290137 4.265223 2.628893 4.568143 7.052497 2.185207 1.106486 2.195306 2.892031 2.896895 4.128392 4.138181 5.071702 5.074785 3.672016 6.235076 4.805399 7.082154 7.753873 8.150346 3.063560 1.788874 0.000000 5.285646 6.817886 4.389983 6.603394 9.257664 2.981019 2.206736 1.108842 3.018252 2.172926 4.299337 3.110465 4.837120 4.360389 5.276484 8.731995 7.218875 9.634657 9.671793 10.447808 3.074868 2.456230 3.081081 0.000000 6.030204 6.447773 4.555796 6.789126 9.365470 3.424887 2.233619 1.104754 3.298904 2.207631 4.557872 2.948729 4.952678 4.303762 5.676020 8.580597 7.093119 9.329390 9.918915 10.524943 4.020527 2.801699 2.438286 1.779712 0.000000 3.241464 1.915475 1.034031 2.484219 4.837809 2.186957 3.009216 4.137413 2.796756 3.858212 3.199358 4.944575 4.442988 5.175972 2.066359 4.008564 2.465563 4.714439 5.288718 6.146501 3.010979 3.661645 2.726068 4.939860 4.758020 0.000000 4.358012 4.205818 2.947608 4.443303 6.497888 2.930999 4.317280 4.595016 2.179691 3.453060 1.096103 3.948136 2.189299 3.454219 3.737692 6.015963 4.645787 6.374727 6.248277 7.969285 3.263034 5.147826 4.613903 5.116272 5.450550 3.009799 0.000000 7.434825 7.496363 5.772165 8.122491 10.628868 4.600513 4.324287 2.946385 3.448925 2.183173 3.948538 1.096503 3.453196 2.185105 7.022542 9.835456 8.305648 10.284824 10.829873 11.972848 5.113801 5.172862 4.638377 3.264472 2.899543 5.853050 5.044625 0.000000 6.796119 6.170003 5.213011 6.892960 8.821478 4.815426 5.808564 5.425661 3.427669 3.917088 2.181212 3.449556 1.095943 2.178430 6.200932 8.196930 6.882041 8.252110 8.472571 10.296039 5.220538 6.789490 6.063478 5.912861 6.036501 5.095972 2.522570 4.353231 0.000000 8.007847 7.557883 6.272652 8.389629 10.622846 5.420705 5.806733 4.819869 3.907505 3.430796 3.447489 2.180795 2.177954 1.096134 7.478563 9.856871 8.415382 10.017772 10.513911 12.063543 5.907733 6.794317 6.068245 5.217588 5.082460 6.198787 4.356077 2.514055 2.501897 0.000000 5.116076 2.892397 4.797467 2.927181 2.091187 6.223512 6.746667 8.180452 7.149197 8.200213 7.348116 9.300024 8.556061 9.451671 4.255579 1.110278 2.122778 2.160045 3.406212 2.526929 6.656568 6.874073 6.226764 8.907654 8.642215 4.378961 6.763841 10.165537 8.939835 10.412064 0.000000 2.539860 3.212460 3.300811 1.035474 2.069305 4.587148 5.488758 6.911301 5.698541 6.910382 5.926992 8.118750 7.299653 8.280158 2.122920 2.450057 2.028208 3.867356 2.740275 3.209332 4.587582 5.478345 5.455310 7.366460 7.669587 3.515251 5.250814 9.061990 7.736993 9.319480 2.894592 0.000000 6.115524 3.141677 5.406775 3.928133 2.900373 6.799300 7.785455 8.929548 7.171750 8.403649 6.763829 9.183174 7.706311 8.862350 5.137841 2.207515 2.874710 1.103386 2.760479 3.839993 7.261492 8.257341 7.379096 9.711523 9.504508 4.808367 5.932672 10.172828 7.707845 9.656259 3.096488 4.083918 0.000000 6.368071 2.576208 5.275610 4.074120 3.510334 6.654468 7.321108 8.488258 7.080255 8.126475 6.910242 8.930172 7.834328 8.789829 5.239670 2.176989 2.723333 1.102233 4.038294 4.255437 7.312499 7.798255 6.691628 9.378142 8.881986 4.488004 6.301683 9.816926 7.995199 9.590508 2.490517 4.436072 1.778428 0.000000 6.900118 3.936619 6.371929 4.595880 2.882944 7.824517 8.585588 9.865047 8.406505 9.557100 8.208835 10.438898 9.217060 10.276145 5.971578 2.195357 3.513557 1.104542 3.329189 3.130756 8.304248 8.918542 8.053625 10.666733 10.344151 5.772282 7.460122 11.370510 9.320476 11.105720 2.491668 4.550135 1.794602 1.795236 0.000000 4.416889 3.764781 4.663375 2.868003 2.131766 5.948489 7.193493 8.383768 6.542453 7.922866 6.182073 8.853952 7.335584 8.587930 3.885927 2.701234 2.869136 3.158160 1.104116 3.414448 6.003643 7.474199 7.153492 8.909210 9.195453 4.585496 5.202933 9.908799 7.400231 9.486524 3.744817 2.609582 2.671893 4.018845 3.767263 0.000000 6.000834 4.736316 6.227538 4.205098 2.180061 7.595358 8.731830 9.982773 8.199793 9.552454 7.819892 10.462511 8.907065 10.164631 5.450279 2.910067 3.855658 2.856318 1.113485 2.781570 7.719540 8.985792 8.557365 10.568208 10.722522 6.002866 6.845647 11.505678 8.897007 11.023897 3.793931 3.780066 2.435041 3.927053 2.915574 1.797636 0.000000 5.024227 5.176148 5.908741 3.785997 2.117643 7.162931 8.322161 9.617488 7.966432 9.328384 7.738357 10.358527 8.953498 10.183371 4.838058 3.432498 4.050725 4.090027 1.104327 2.698303 7.044895 8.400196 8.333304 10.038878 10.451445 5.985297 6.778133 11.396979 9.054218 11.115832 4.202438 3.043293 3.849963 5.121653 4.299028 1.785535 1.794941 0.000000 5.804588 5.738813 6.757733 4.393578 2.118193 8.083961 8.895976 10.367114 9.150486 10.383629 9.219828 11.555785 10.523391 11.611582 5.620665 3.429329 4.527026 4.320038 2.677682 1.104520 8.049555 8.781315 8.737211 10.823273 11.061977 6.777584 8.402647 12.512880 10.787209 12.606379 3.542818 3.499594 4.667132 5.289170 4.128246 3.680918 3.083096 2.441864 0.000000 6.684779 5.350684 7.056627 4.766206 2.179493 8.491504 9.268189 10.709390 9.401116 10.618128 9.366488 11.695926 10.572141 11.667235 6.170878 2.876866 4.353740 3.191734 2.805627 1.115645 8.676435 9.314070 8.923017 11.321802 11.306771 6.808651 8.550920 12.649773 10.763407 12.604565 2.929889 4.157469 3.675790 4.135894 2.641083 3.817804 2.667888 3.155501 1.793815 0.000000 5.752099 4.962388 6.289097 4.039111 2.125896 7.654660 8.217021 9.733274 8.768960 9.877553 8.999044 11.074461 10.298751 11.257908 5.334455 2.700150 3.882966 3.704739 3.411919 1.104095 7.812814 8.103904 7.870475 10.294228 10.283799 6.158889 8.319014 11.959738 10.668568 12.261625 2.267123 3.387232 4.436126 4.425006 3.504520 4.240487 3.809935 3.678290 1.786294 1.800340 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7353326 0.1435603 0.1338413</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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13203 NPrTT= 66913 LenC2= 11236 LenP2D= 35312.</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= 242 RedAO= T EigKep= 6.90D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41.</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">-897.310897570856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.229799540930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081098029926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.616083213316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.386283672386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.669324972766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053241759450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.732690579578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063365606811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.752758187233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020067607656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754476333237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001718146003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754603736246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127403010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754620909393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017173146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754605127881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015781512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754604750246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000377634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754605555565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000805319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754605621794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754605652178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754605657188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754605657255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.754605657271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-897.754605657</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.939401519866e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.163309443593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.836260968366e+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=439654466.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197228 IEndB=      197228 NGot=   939524096 MDV=   507043963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043963 LenY=   506984958</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=  29403 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">1.16411274e+00 -5.14132948e-01 -4.39928259e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023416662 0.055295109 0.023244130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029405401 -0.062877905 -0.017337719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001284654 0.007643687 -0.000159584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007689165 -0.001678091 -0.003930733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010215426 -0.003363586 -0.002264243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006549516 0.006368041 0.003607399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001480688 0.000837362 0.009079103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004528693 -0.009157109 0.006361004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004128902 -0.007720821 0.013883261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006442687 0.005253799 0.006117413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002300318 0.007340074 -0.007811308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004701242 -0.003705394 -0.005335691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004018310 0.008823685 -0.007272651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008857700 -0.008417840 -0.005264859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022615272 -0.049391849 -0.020109614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003032355 0.005171163 0.008756576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017329731 0.057767714 0.022363055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001883544 -0.009350521 -0.003122948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006848695 0.007644922 0.007988591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009317761 0.009633547 0.006494314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009525595 -0.009544135 -0.004900802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000798136 0.000476442 0.000667391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001788800 0.002206015 -0.001722071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001028834 -0.000692115 0.000127898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000534764 -0.001456043 -0.000062780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005078056 0.007208724 0.001994199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002922305 0.004262993 -0.000738258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003779974 -0.005521982 0.000988398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000689210 0.002140911 -0.004970663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002788076 -0.001230537 -0.004061421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003553540 0.003230581 -0.009561666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001645852 -0.009009775 -0.003550296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002370086 0.001688312 -0.003364639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000577318 -0.000424233 0.002103860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006755651 0.000979705 0.000627305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001544978 -0.000851624 0.000370310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005688030 -0.004585025 -0.003764850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000932640 0.000769451 -0.000384064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000432809 0.000796524 -0.001154396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004125263 -0.005219190 -0.005703467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020401 -0.001340986 0.001774518</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062877905</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012656510</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">-897.772397832984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772412561650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014728666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772412535578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772412593788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772412603709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772412605807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772412605989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772412606017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-897.772412606</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.933331374653e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.139309361070e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.824495951441e+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=439654466.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197228 IEndB=      197228 NGot=   939524096 MDV=   507043963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043963 LenY=   506984958</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=  29403 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="242">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-18.756953 -18.729449 -14.037734 -14.018365 -14.014715 -10.026418 -10.017399 -9.956698 -9.937588 -9.929683 -9.927146 -9.904981 -9.902705 -9.901219 -9.900458 -9.899911 -9.899895 -9.898671 -9.895889 -9.894252 -0.973679 -0.949078 -0.865594 -0.850092 -0.833968 -0.783099 -0.729654 -0.707887 -0.679757 -0.655948 -0.645364 -0.636903 -0.615494 -0.583871 -0.546897 -0.544886 -0.530420 -0.522517 -0.514652 -0.489052 -0.462073 -0.454656 -0.448639 -0.428498 -0.413858 -0.409055 -0.401342 -0.398166 -0.395394 -0.381242 -0.375124 -0.368086 -0.364775 -0.361812 -0.356941 -0.355528 -0.345660 -0.341721 -0.339895 -0.329676 -0.326821 -0.323777 -0.313291 -0.308818 -0.298091 -0.292932 -0.284792 -0.241173 -0.231058 -0.223515 -0.214799 -0.211575 -0.200813 -0.189812 -0.058824 -0.034287 -0.028480 0.021626 0.058173 0.075958 0.087640 0.089869 0.093853 0.097331 0.098829 0.103230 0.108654 0.110619 0.123869 0.126152 0.127358 0.135482 0.140008 0.141591 0.145528 0.150986 0.152259 0.155915 0.163568 0.167756 0.170523 0.178212 0.182474 0.187725 0.191690 0.197264 0.201983 0.208915 0.213877 0.216908 0.221589 0.228093 0.237561 0.241243 0.247416 0.253632 0.262814 0.268206 0.272375 0.281228 0.287435 0.289818 0.297574 0.305182 0.309796 0.313495 0.324188 0.330028 0.337005 0.341999 0.347294 0.349223 0.356161 0.362901 0.369524 0.374075 0.377837 0.383029 0.386761 0.394033 0.405067 0.409255 0.415583 0.422516 0.431738 0.434330 0.441043 0.449215 0.452922 0.458023 0.472758 0.479018 0.481357 0.502259 0.511388 0.522920 0.534706 0.542585 0.557822 0.579665 0.586802 0.602257 0.612134 0.632835 0.637819 0.642600 0.655356 0.668184 0.686532 0.710817 0.726572 0.741703 0.757191 0.773262 0.784839 0.801995 0.808127 0.825625 0.846657 0.856085 0.868548 0.914036 0.921902 0.923428 0.927714 0.935704 0.941503 0.952138 0.966550 0.988083 0.991558 1.003379 1.008969 1.021250 1.034979 1.064155 1.076777 1.084788 1.094356 1.099337 1.108638 1.120614 1.126939 1.136581 1.147023 1.156032 1.182445 1.189620 1.201884 1.224178 1.252409 1.289796 1.301003 1.306331 1.352341 1.383478 1.400610 1.467006 1.499961 1.595314 1.666584 1.709082 22.319007 22.402845 22.416417 22.524969 22.533782 22.568092 22.582336 22.591354 22.605059 22.638222 22.645400 22.677850 22.702494 22.710284 22.803444 31.468220 31.500912 31.519409 41.539852 41.561633</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">29.117397 29.117888 22.043349 22.050221 22.044737 15.959211 15.957157 15.958310 15.958278 15.957782 15.957561 15.953919 15.952669 15.956265 15.955956 15.954699 15.955349 15.957096 15.956552 15.957471 2.331569 2.546126 1.919526 2.153631 1.967363 1.527940 1.466633 1.522632 1.601233 1.419308 1.607773 1.573696 1.521178 1.722680 1.465426 1.585779 1.523372 1.412658 1.448878 1.442110 1.342543 1.170598 1.263278 1.136001 1.108065 1.286905 1.325094 1.359864 1.333770 1.460963 1.490859 1.625055 1.211035 1.438836 1.345305 1.159971 1.935752 1.246918 1.278381 1.450688 1.051344 1.378659 1.474757 1.364281 1.483398 1.235151 1.296810 2.050670 2.313823 1.473909 1.690070 1.874145 1.708404 1.819887 2.146913 1.379274 1.441821 2.306025 1.262792 1.423191 1.285540 1.276186 1.358281 1.208281 1.449369 1.221372 1.372532 1.376211 1.299770 1.342809 1.468344 1.363209 1.314032 1.353288 1.412258 1.211785 1.039586 1.255308 1.231729 1.023369 1.473358 1.407767 1.775479 1.754211 1.437164 1.399379 1.677598 1.240480 1.268039 1.263788 1.166222 1.270381 1.457739 1.248566 1.580928 1.567685 1.489394 1.084935 1.309950 1.602149 1.466278 1.737709 1.326649 1.885590 1.496029 1.642352 1.616681 1.686028 1.905398 1.803983 1.971757 1.673582 2.006643 2.203897 2.162372 1.861229 1.815417 2.075301 2.052441 1.878799 2.009738 1.876251 1.778074 2.013427 1.707447 2.283339 2.116919 1.647749 1.648875 2.150264 2.316406 2.265006 2.411238 2.747759 3.160569 1.860633 2.343116 1.846429 2.056900 2.217041 2.094130 1.930209 2.060703 2.643010 2.776582 2.366574 2.377490 2.154160 2.256913 2.416165 2.287040 2.571949 2.628133 2.641702 2.506553 2.462651 2.663308 2.721271 2.868231 2.625544 2.808010 2.945881 3.005446 3.009649 2.990392 2.751927 2.947979 2.980577 2.990704 2.953139 2.951213 2.703811 2.793116 2.866043 2.825264 2.626365 2.671427 2.744861 2.661649 2.687562 2.748447 2.701553 2.701645 2.649940 2.698232 2.750253 2.702656 2.649004 2.614864 2.912649 2.883208 3.042006 2.807388 2.854474 3.082360 3.449036 3.476982 2.898195 3.905660 3.278083 5.135743 5.172209 57.410121 57.400198 57.402620 57.387203 57.412287 57.397462 57.409827 57.404860 57.402616 57.383740 57.409438 57.387219 57.392137 57.387116 57.386275 80.076627 80.074227 80.070636 105.845216 105.844565</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.933331374653D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10076.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 17:55:32 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.262281 -0.235519 -0.387857 -0.435668 -0.133766 -0.213639 -0.488517 -0.566953 0.272231 0.255098 -0.408451 -0.392113 -0.235807 -0.234858 0.230611 -0.158985 0.172829 -0.721040 -0.645147 -0.620121 0.277916 0.236172 0.235953 0.233516 0.232161 0.365036 0.257060 0.246574 0.228673 0.227813 0.241743 0.362721 0.235965 0.254705 0.219491 0.244068 0.214049 0.232493 0.230267 0.205295 0.228279</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-10.02642 -10.01740 -9.95670 -9.93759 -9.92968 -9.92715 -9.90498 -9.90271 -9.90122 -9.90046 -9.89991 -9.89989 -9.89867 -9.89589 -9.89425 -0.97368 -0.94908 -0.86559 -0.85009 -0.83397 -0.78310 -0.72965 -0.70789 -0.67976 -0.65595 -0.64536 -0.63690 -0.61549 -0.58387 -0.54690 -0.54489 -0.53042 -0.52252 -0.51465 -0.48905 -0.46207 -0.45466 -0.44864 -0.42850 -0.41386 -0.40905 -0.40134 -0.39817 -0.39539 -0.38124 -0.37512 -0.36809 -0.36477 -0.36181 -0.35694 -0.35553 -0.34566 -0.34172 -0.33990 -0.32968 -0.32682 -0.32378 -0.31329 -0.30882 -0.29809 -0.29293 -0.28479 -0.24117 -0.23106 -0.22351 -0.21480 -0.21157 -0.20081 -0.18981</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.05882 -0.03429 -0.02848 0.02163 0.05817 0.07596 0.08764 0.08987 0.09385 0.09733 0.09883 0.10323 0.10865 0.11062 0.12387 0.12615 0.12736 0.13548 0.14001 0.14159 0.14553 0.15099 0.15226 0.15592 0.16357 0.16776 0.17052 0.17821 0.18247 0.18772 0.19169 0.19726 0.20198 0.20891 0.21388 0.21691 0.22159 0.22809 0.23756 0.24124 0.24742 0.25363 0.26281 0.26821 0.27238 0.28123 0.28744 0.28982 0.29757 0.30518 0.30980 0.31349 0.32419 0.33003 0.33700 0.34200 0.34729 0.34922 0.35616 0.36290 0.36952 0.37407 0.37784 0.38303 0.38676 0.39403 0.40507 0.40926 0.41558 0.42252 0.43174 0.43433 0.44104 0.44922 0.45292 0.45802 0.47276 0.47902 0.48136 0.50226 0.51139 0.52292 0.53471 0.54259 0.55782 0.57967 0.58680 0.60226 0.61213 0.63284 0.63782 0.64260 0.65536 0.66818 0.68653 0.71082 0.72657 0.74170 0.75719 0.77326 0.78484 0.80200 0.80813 0.82563 0.84666 0.85609 0.86855 0.91404 0.92190 0.92343 0.92771 0.93570 0.94150 0.95214 0.96655 0.98808 0.99156 1.00338 1.00897 1.02125 1.03498 1.06415 1.07678 1.08479 1.09436 1.09934 1.10864 1.12061 1.12694 1.13658 1.14702 1.15603 1.18244 1.18962 1.20188 1.22418 1.25241 1.28980 1.30100 1.30633 1.35234 1.38348 1.40061 1.46701 1.49996 1.59531 1.66658 1.70908 22.31901 22.40285 22.41642 22.52497 22.53378 22.56809 22.58234 22.59135 22.60506 22.63822 22.64540 22.67785 22.70249 22.71028 22.80344 31.46822 31.50091 31.51941 41.53985 41.56163</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13251 0.85921 0.97156 0.85435 1.26699 1.05710 1.05872 0.43916 0.28094 0.36738 1.13250 0.85921 0.96976 0.86688 1.24066 1.07179 1.07060 0.39090 0.28630 0.38843 1.15914 0.83115 0.82424 0.71337 0.96588 1.02151 1.13465 0.14194 0.18714 0.42533 1.15918 0.83106 0.82979 0.73311 0.98587 1.03496 1.09909 0.16597 0.19746 0.38097 1.15938 0.83099 0.82532 0.74078 1.03627 0.93331 1.04355 0.25126 0.13101 0.21757 1.17432 0.81405 0.72812 0.60944 0.76826 0.96327 0.87622 -0.00947 0.16077 0.07381 1.17433 0.81420 0.72688 0.62993 0.86201 0.89187 0.89512 0.10794 0.17285 0.18617 1.17426 0.81419 0.72162 0.66105 0.87663 0.92683 0.87165 0.13568 0.24903 0.13050 1.17438 0.81381 0.75290 0.43248 0.86514 0.81128 0.91764 -0.00164 0.06453 -0.09546 1.17440 0.81387 0.75522 0.41230 0.87645 0.81028 0.89712 -0.05970 0.09228 -0.05636 1.17437 0.81402 0.75056 0.55886 0.88292 0.81557 0.91924 0.19529 0.23557 0.07343 1.17437 0.81406 0.74942 0.56183 0.88111 0.82131 0.91599 0.19888 0.23371 0.06847 1.17442 0.81416 0.75523 0.52129 0.86128 0.80679 0.93439 0.04999 0.15932 0.15226 1.17442 0.81417 0.75583 0.52262 0.87324 0.80935 0.91776 0.13889 0.18157 0.04152 1.17447 0.81437 0.79152 0.13847 0.83647 0.86178 0.80004 0.11368 0.10048 0.13461 1.17438 0.81402 0.73060 0.59428 0.86750 0.79828 0.92367 0.08240 0.00879 0.15405 1.17458 0.81403 0.79182 0.28062 0.91028 0.81709 0.73911 0.06067 0.09109 0.14786 1.17422 0.81436 0.72437 0.69375 0.91651 0.92234 0.87807 0.20907 0.21901 0.15309 1.17428 0.81434 0.73166 0.70107 0.94547 0.89861 0.83454 0.21877 0.18650 0.12648 1.17430 0.81433 0.73455 0.68832 0.81191 0.94751 0.91422 0.10647 0.23052 0.18862 0.50791 0.21895 0.51445 0.25170 0.51256 0.26750 0.51036 0.25986 0.51269 0.26128 0.46894 0.16670 0.51471 0.23674 0.51619 0.24470 0.51612 0.25961 0.51623 0.25973 0.51131 0.24181 0.46657 0.14542 0.51086 0.25947 0.50504 0.23309 0.51064 0.27362 0.51265 0.24643 0.51076 0.27516 0.51219 0.25530 0.51216 0.25735 0.51004 0.28763 0.51311 0.25802</matrix>
                     </module>
                  </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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.287916 -0.277046 -0.404357 -0.417459 -0.169425 -0.158789 -0.461296 -0.561447 0.264939 0.284130 -0.419845 -0.419161 -0.229122 -0.229372 0.234107 -0.147964 0.172848 -0.704782 -0.631715 -0.610753 0.273146 0.233845 0.219948 0.229781 0.226031 0.364353 0.248545 0.239111 0.224272 0.224040 0.246873 0.388007 0.229669 0.261872 0.215743 0.240914 0.214075 0.232506 0.230494 0.202335 0.228867</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.38837599e+00 -2.30952270e-01 -3.47709123e-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">3.5289 -0.5870 -0.8838</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6849</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.0184 -126.6918 -115.4476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.7984 -2.8932 -8.7352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.7009 -15.9726 -4.7283 12.7984 -2.8932 -8.7352</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">93.2107 -25.3203 76.9475 9.8778 -2.4675 32.7350 -14.0076 -13.1584 23.3200 -9.0235</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7817.2491 -1334.2200 -1312.9455 -696.0303 41.3374 -958.3435 -139.5055 111.1320 -86.1105 -1514.1696 -1546.5162 -469.4026 -5.4263 3.7907 -307.8650</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-897.7724126</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.832E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.708E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.3905811,-11.8752106,-3.5153705,9.5152908,-2.1510439,-6.4943709</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H21N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.388376 -0.2309523 -0.3477091</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.00010772"
                        y3="2.23575172"
                        z3="1.2842124">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004636 -0.000017095 0.000003474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002263 -0.000017265 -0.000013083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014845 0.000004385 0.000022253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018589 -0.000009685 0.000018731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020801 -0.000003999 -0.000002548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031472 -0.000017541 -0.000002074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000016345 -0.000001516 -0.000016462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012057 0.000016344 -0.000009883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006248 0.000003402 -0.000008333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000793 -0.000011526 0.000006287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000972 0.000007926 0.000001544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000610 0.000004870 -0.000002713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005873 0.000003137 0.000004005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003024 0.000004068 -0.000000419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008673 0.000016739 -0.000015628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007120 -0.000005454 0.000001640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010621 0.000024495 0.000006166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010929 0.000006308 -0.000009898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004585 0.000010822 -0.000005218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003938 -0.000003284 0.000004794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007714 0.000006857 -0.000000180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007351 -0.000013640 0.000002859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006959 0.000001624 0.000006002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004465 -0.000009738 0.000003783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000467 -0.000000878 -0.000002207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001102 -0.000005912 -0.000010508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000168 -0.000002000 0.000003469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000828 0.000002909 -0.000001906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001116 0.000005661 0.000001638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000993 0.000007038 0.000000776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002812 -0.000009540 -0.000001295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000018585 0.000004047 -0.000000541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009227 -0.000001826 0.000004401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000012133 -0.000000199 -0.000004059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000076 0.000003970 -0.000000461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000661 0.000004761 0.000003195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003718 -0.000005550 0.000007652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000005615 0.000000404 0.000003212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000761 -0.000003333 -0.000001630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002270 0.000001476 0.000002869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000003450 -0.000001261 0.000000295</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.75004932"
                        y3="-1.1303641"
                        z3="-0.66428494"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.4601518"
                        y3="0.11452859"
                        z3="0.37606349"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.73825177"
                        y3="0.9948439"
                        z3="0.34264789"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.25488124"
                        y3="1.54276248"
                        z3="-0.30325695"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.88824946"
                        y3="0.12075923"
                        z3="0.71070388"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.26798541"
                        y3="-0.80104045"
                        z3="1.91946802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.7433381"
                        y3="-1.22647234"
                        z3="1.65254575"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.78627467"
                        y3="-0.40467079"
                        z3="-0.40897704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.84799586"
                        y3="-1.17239332"
                        z3="0.13203561"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.67813716"
                        y3="-0.19327515"
                        z3="-1.79680491"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.81710899"
                        y3="-1.74096842"
                        z3="-0.71808995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.64857576"
                        y3="-0.76979391"
                        z3="-2.65315821"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.71070259"
                        y3="-1.53781578"
                        z3="-2.11679099"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.359322"
                        y3="1.16723944"
                        z3="0.70706188"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.88749694"
                        y3="0.10107043"
                        z3="-0.42757291"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.35104276"
                        y3="-0.07394808"
                        z3="-0.28391219"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.41345845"
                        y3="-0.65103613"
                        z3="-1.6734761"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.04925809"
                        y3="2.34060312"
                        z3="-1.53703462"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.58892839"
                        y3="1.77197569"
                        z3="0.29536198"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.14168464"
                        y3="1.17215407"
                        z3="0.94980192"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.12516734"
                        y3="-0.2916325"
                        z3="2.88714156"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.61220038"
                        y3="-1.69202304"
                        z3="1.89929494"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.44587257"
                        y3="-0.50085888"
                        z3="2.11021462"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.98652026"
                        y3="-2.2198086"
                        z3="2.07042876"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.02454651"
                        y3="-0.70283248"
                        z3="-0.08370823"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.85161813"
                        y3="0.39845695"
                        z3="-2.20688056"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6396091"
                        y3="-2.33948635"
                        z3="-0.30871492"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.57642498"
                        y3="-0.62474708"
                        z3="-3.7370614"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.45242117"
                        y3="-1.98257183"
                        z3="-2.79025603"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.30876166"
                        y3="-0.39972315"
                        z3="0.46934318"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.39118139"
                        y3="1.76634792"
                        z3="0.56775033"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.03675397"
                        y3="-0.20324597"
                        z3="-2.60891072"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.06491969"
                        y3="-1.69626926"
                        z3="-1.64304527"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.5177464"
                        y3="-0.64299413"
                        z3="-1.69573982"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.03015105"
                        y3="2.17653915"
                        z3="-1.9289229"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.77741729"
                        y3="2.10132581"
                        z3="-2.34473432"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.15008755"
                        y3="3.41261142"
                        z3="-1.29173856"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.71770199"
                        y3="2.85078871"
                        z3="0.4942181"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.43139585"
                        y3="1.44273314"
                        z3="-0.35771668"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.66477135"
                        y3="1.23697896"
                        z3="1.25819691"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17939999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H21N3O2/c1-10(18(2)3)14(19)17-15(20)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13,16-17H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,14,13,12,11,8,7,16,10,9,6,17,15,3,4,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:41O1O1NNNCCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s9;s10;s11;s12s13;s1s3s4;s5;s2s4s16;s16;s5;s5;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000201664</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H21N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.00011"
                        y3="2.23575"
                        z3="1.28421"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.75005"
                        y3="-1.13036"
                        z3="-0.66429"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.46015"
                        y3="0.11453"
                        z3="0.37606"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.73825"
                        y3="0.99484"
                        z3="0.34265"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.25488"
                        y3="1.54276"
                        z3="-0.30326"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.88825"
                        y3="0.12076"
                        z3="0.7107"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.26798"
                        y3="-0.80104"
                        z3="1.91947"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.74334"
                        y3="-1.22647"
                        z3="1.65255"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.78628"
                        y3="-0.40467"
                        z3="-0.40898"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.8480"
                        y3="-1.17239"
                        z3="0.13204"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.67814"
                        y3="-0.19328"
                        z3="-1.79681"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.81711"
                        y3="-1.74097"
                        z3="-0.71809"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.64858"
                        y3="-0.76979"
                        z3="-2.65316"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.7107"
                        y3="-1.53782"
                        z3="-2.11679"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.35932"
                        y3="1.16724"
                        z3="0.70706"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.8875"
                        y3="0.10107"
                        z3="-0.42757"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.35104"
                        y3="-0.07395"
                        z3="-0.28391"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.41346"
                        y3="-0.65104"
                        z3="-1.67348"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.04926"
                        y3="2.3406"
                        z3="-1.53704"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.58893"
                        y3="1.77198"
                        z3="0.29536"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.14168"
                        y3="1.17215"
                        z3="0.9498"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.12517"
                        y3="-0.29163"
                        z3="2.88714"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.6122"
                        y3="-1.69202"
                        z3="1.8993"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.44587"
                        y3="-0.50086"
                        z3="2.11022"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.98652"
                        y3="-2.21981"
                        z3="2.07043"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.02455"
                        y3="-0.70283"
                        z3="-0.08371"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.85162"
                        y3="0.39846"
                        z3="-2.20688"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.63961"
                        y3="-2.33949"
                        z3="-0.30872"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.57643"
                        y3="-0.62475"
                        z3="-3.73706"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.45242"
                        y3="-1.98257"
                        z3="-2.79026"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.30876"
                        y3="-0.39972"
                        z3="0.46934"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.39118"
                        y3="1.76635"
                        z3="0.56775"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.03675"
                        y3="-0.20325"
                        z3="-2.60891"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.06492"
                        y3="-1.69627"
                        z3="-1.64305"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.51775"
                        y3="-0.64299"
                        z3="-1.69574"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.03015"
                        y3="2.17654"
                        z3="-1.92892"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.77742"
                        y3="2.10133"
                        z3="-2.34473"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.15009"
                        y3="3.41261"
                        z3="-1.29174"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.7177"
                        y3="2.85079"
                        z3="0.49422"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.4314"
                        y3="1.44273"
                        z3="-0.35772"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.66477"
                        y3="1.23698"
                        z3="1.2582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 21 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17939999999987</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/C15H21N3O2/c1-10(18(2)3)14(19)17-15(20)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13,16-17H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,14,13,12,11,8,7,16,10,9,6,17,15,3,4,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:41O1O1NNNCCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s9;s10;s11;s12s13;s1s3s4;s5;s2s4s16;s16;s5;s5;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-24724.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=000201664-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000201664</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 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 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="41">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000177 0.000042 0.075515 0.027061</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">-1.180937e-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">1523.7078777935</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.000108"
                                 y3="2.235752"
                                 z3="1.284212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.750049"
                                 y3="-1.130364"
                                 z3="-0.664285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.460152"
                                 y3="0.114529"
                                 z3="0.376063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.738252"
                                 y3="0.994844"
                                 z3="0.342648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.254881"
                                 y3="1.542762"
                                 z3="-0.303257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.888249"
                                 y3="0.120759"
                                 z3="0.710704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.267985"
                                 y3="-0.80104"
                                 z3="1.919468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.743338"
                                 y3="-1.226472"
                                 z3="1.652546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.786275"
                                 y3="-0.404671"
                                 z3="-0.408977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.847996"
                                 y3="-1.172393"
                                 z3="0.132036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.678137"
                                 y3="-0.193275"
                                 z3="-1.796805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.817109"
                                 y3="-1.740968"
                                 z3="-0.71809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.648576"
                                 y3="-0.769794"
                                 z3="-2.653158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.710703"
                                 y3="-1.537816"
                                 z3="-2.116791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.359322"
                                 y3="1.167239"
                                 z3="0.707062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.887497"
                                 y3="0.10107"
                                 z3="-0.427573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.351043"
                                 y3="-0.073948"
                                 z3="-0.283912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.413458"
                                 y3="-0.651036"
                                 z3="-1.673476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.049258"
                                 y3="2.340603"
                                 z3="-1.537035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.588928"
                                 y3="1.771976"
                                 z3="0.295362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.141685"
                                 y3="1.172154"
                                 z3="0.949802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.125167"
                                 y3="-0.291632"
                                 z3="2.887142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.6122"
                                 y3="-1.692023"
                                 z3="1.899295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.445873"
                                 y3="-0.500859"
                                 z3="2.110215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.98652"
                                 y3="-2.219809"
                                 z3="2.070429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.024547"
                                 y3="-0.702832"
                                 z3="-0.083708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.851618"
                                 y3="0.398457"
                                 z3="-2.206881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.639609"
                                 y3="-2.339486"
                                 z3="-0.308715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.576425"
                                 y3="-0.624747"
                                 z3="-3.737061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.452421"
                                 y3="-1.982572"
                                 z3="-2.790256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.308762"
                                 y3="-0.399723"
                                 z3="0.469343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.391181"
                                 y3="1.766348"
                                 z3="0.56775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.036754"
                                 y3="-0.203246"
                                 z3="-2.608911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.06492"
                                 y3="-1.696269"
                                 z3="-1.643045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.517746"
                                 y3="-0.642994"
                                 z3="-1.69574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.030151"
                                 y3="2.176539"
                                 z3="-1.928923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.777417"
                                 y3="2.101326"
                                 z3="-2.344734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.150088"
                                 y3="3.412611"
                                 z3="-1.291739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.717702"
                                 y3="2.850789"
                                 z3="0.494218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.431396"
                                 y3="1.442733"
                                 z3="-0.357717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.664771"
                                 y3="1.236979"
                                 z3="1.258197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 21 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17939999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21N3O2/c1-10(18(2)3)14(19)17-15(20)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13,16-17H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,14,13,12,11,8,7,16,10,9,6,17,15,3,4,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:41O1O1NNNCCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s9;s10;s11;s12s13;s1s3s4;s5;s2s4s16;s16;s5;s5;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.264935 0.000000 2.352905 2.741728 0.000000 2.333997 2.351715 2.368344 0.000000 4.593842 3.681050 4.973214 2.655340 0.000000 2.892749 4.085721 1.466794 3.748466 6.386568 0.000000 3.843163 4.788406 2.547278 4.664922 7.278853 1.566851 0.000000 5.112343 5.962738 3.769218 6.057880 8.687078 2.478599 1.558495 0.000000 4.195552 4.601092 2.509324 4.795303 7.306268 1.528468 2.418138 2.416858 0.000000 5.267909 5.654556 3.632245 5.995618 8.556761 2.418203 2.414384 1.525067 1.417513 0.000000 4.750351 4.665787 3.120185 5.049097 7.301455 2.647667 3.787913 3.755020 1.407995 2.459201 0.000000 6.559657 6.595703 4.860362 7.182102 9.656913 3.753092 3.786583 2.652849 2.450618 1.408961 2.852049 0.000000 6.152161 5.764614 4.486007 6.411452 8.563561 3.899667 4.776601 4.330892 2.431713 2.821198 1.416851 2.460312 0.000000 6.928086 6.634539 5.197283 7.352022 9.651972 4.325719 4.775049 3.903925 2.811418 2.436190 2.457948 1.417377 1.416214 0.000000 1.266435 3.015575 1.374517 1.436651 4.041923 2.479256 3.499542 4.843099 3.689339 4.848305 4.164914 6.106076 5.577313 6.402860 0.000000 4.753827 2.478134 4.421319 2.451801 1.492951 5.886876 6.649238 8.019907 6.692933 7.859562 6.713344 8.902116 7.905949 8.914508 3.856440 0.000000 3.649743 1.273535 2.893771 1.382175 2.497744 4.358758 5.169039 6.497666 5.149471 6.309333 5.253164 7.372236 6.487908 7.441143 2.547455 1.553049 0.000000 6.046414 2.888247 5.342169 3.732346 2.591408 6.781703 7.587716 8.827620 7.314083 8.472503 7.107424 9.343665 8.122209 9.177866 5.040744 1.547441 2.552934 0.000000 4.936197 4.253900 5.380532 3.268796 1.483590 6.725625 7.856519 9.144507 7.452084 8.803043 7.193460 9.795017 8.377168 9.597665 4.475308 2.504512 3.206916 3.016813 0.000000 5.694543 4.907290 6.272560 3.928597 1.480056 7.668585 8.425510 9.895647 8.682045 9.886937 8.751214 11.029663 10.024263 11.084025 5.280529 2.491873 3.771855 3.336022 2.460000 0.000000 2.414611 4.801298 2.067680 3.931156 6.528672 1.107623 2.202203 2.968594 2.179026 3.012829 3.113844 4.292556 4.361560 4.831954 2.512764 6.276577 4.822803 7.292154 6.773286 7.781417 0.000000 3.670674 5.322913 3.040191 4.801612 7.365369 2.227797 1.102854 2.239784 3.363665 3.366673 4.717500 4.727031 5.765790 5.768649 3.612996 6.877040 5.489939 7.980102 8.039000 8.395419 2.428215 0.000000 4.290138 4.265222 2.628893 4.568143 7.052497 2.185207 1.106486 2.195307 2.892032 2.896895 4.128392 4.138181 5.071702 5.074785 3.672015 6.235075 4.805398 7.082154 7.753873 8.150346 3.063560 1.788874 0.000000 5.285647 6.817886 4.389984 6.603395 9.257665 2.981020 2.206737 1.108842 3.018252 2.172926 4.299338 3.110466 4.837120 4.360389 5.276484 8.731995 7.218876 9.634657 9.671794 10.447808 3.074868 2.456230 3.081081 0.000000 6.030204 6.447773 4.555796 6.789126 9.365469 3.424887 2.233620 1.104754 3.298904 2.207631 4.557873 2.948729 4.952678 4.303762 5.676020 8.580597 7.093120 9.329389 9.918915 10.524943 4.020527 2.801700 2.438286 1.779713 0.000000 3.241464 1.915475 1.034031 2.484219 4.837809 2.186956 3.009215 4.137413 2.796756 3.858211 3.199358 4.944575 4.442988 5.175972 2.066359 4.008565 2.465564 4.714439 5.288718 6.146501 3.010978 3.661644 2.726067 4.939860 4.758020 0.000000 4.358012 4.205818 2.947608 4.443303 6.497888 2.931000 4.317280 4.595016 2.179692 3.453061 1.096103 3.948136 2.189299 3.454220 3.737693 6.015964 4.645787 6.374726 6.248277 7.969285 3.263034 5.147827 4.613904 5.116273 5.450551 3.009799 0.000000 7.434825 7.496363 5.772165 8.122491 10.628867 4.600513 4.324288 2.946386 3.448924 2.183173 3.948538 1.096503 3.453195 2.185104 7.022542 9.835456 8.305648 10.284823 10.829873 11.972847 5.113800 5.172863 4.638377 3.264472 2.899543 5.853049 5.044625 0.000000 6.796118 6.170002 5.213010 6.892960 8.821477 4.815426 5.808564 5.425661 3.427669 3.917088 2.181211 3.449555 1.095943 2.178430 6.200931 8.196929 6.882041 8.252109 8.472571 10.296039 5.220538 6.789490 6.063478 5.912861 6.036501 5.095971 2.522569 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8.909210 9.195453 4.585496 5.202932 9.908799 7.400231 9.486523 3.744817 2.609581 2.671893 4.018845 3.767263 0.000000 6.000833 4.736316 6.227538 4.205098 2.180061 7.595357 8.731829 9.982773 8.199793 9.552454 7.819892 10.462510 8.907065 10.164632 5.450279 2.910067 3.855658 2.856318 1.113484 2.781569 7.719540 8.985791 8.557364 10.568208 10.722521 6.002866 6.845646 11.505678 8.897006 11.023897 3.793931 3.780066 2.435041 3.927053 2.915574 1.797636 0.000000 5.024227 5.176148 5.908741 3.785997 2.117643 7.162931 8.322161 9.617488 7.966432 9.328384 7.738357 10.358527 8.953498 10.183372 4.838058 3.432498 4.050725 4.090026 1.104327 2.698302 7.044896 8.400196 8.333304 10.038879 10.451446 5.985298 6.778133 11.396979 9.054218 11.115832 4.202437 3.043293 3.849962 5.121653 4.299027 1.785535 1.794940 0.000000 5.804588 5.738813 6.757733 4.393578 2.118194 8.083961 8.895976 10.367114 9.150487 10.383629 9.219828 11.555785 10.523391 11.611583 5.620665 3.429330 4.527026 4.320038 2.677683 1.104520 8.049555 8.781315 8.737210 10.823273 11.061977 6.777584 8.402647 12.512880 10.787209 12.606379 3.542818 3.499594 4.667132 5.289170 4.128246 3.680918 3.083096 2.441864 0.000000 6.684779 5.350684 7.056628 4.766206 2.179493 8.491503 9.268189 10.709390 9.401116 10.618128 9.366487 11.695926 10.572141 11.667235 6.170878 2.876867 4.353740 3.191734 2.805627 1.115646 8.676436 9.314070 8.923017 11.321803 11.306771 6.808651 8.550920 12.649772 10.763407 12.604565 2.929889 4.157470 3.675790 4.135893 2.641083 3.817804 2.667888 3.155500 1.793816 0.000000 5.752098 4.962388 6.289097 4.039110 2.125895 7.654659 8.217020 9.733274 8.768960 9.877553 8.999043 11.074461 10.298751 11.257908 5.334454 2.700150 3.882966 3.704739 3.411919 1.104095 7.812814 8.103903 7.870474 10.294228 10.283799 6.158889 8.319014 11.959738 10.668567 12.261625 2.267123 3.387232 4.436126 4.425005 3.504520 4.240487 3.809935 3.678289 1.786295 1.800341 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H21N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.44311"
                                 y3="-2.149593"
                                 z3="1.480919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.299192"
                                 y3="0.898137"
                                 z3="-1.377076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.532308"
                                 y3="-0.645914"
                                 z3="-0.04344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.818078"
                                 y3="-0.734827"
                                 z3="0.233746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.398309"
                                 y3="-0.115372"
                                 z3="0.331256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.915322"
                                 y3="-1.068973"
                                 z3="0.201053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.530911"
                                 y3="-1.942986"
                                 z3="-0.94445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.062889"
                                 y3="-1.663059"
                                 z3="-0.884522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.905015"
                                 y3="0.090797"
                                 z3="0.309012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.133301"
                                 y3="-0.252146"
                                 z3="-0.309897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.731066"
                                 y3="1.341635"
                                 z3="0.931582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.205738"
                                 y3="0.661662"
                                 z3="-0.312529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.80674"
                                 y3="2.263771"
                                 z3="0.924072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.035443"
                                 y3="1.925283"
                                 z3="0.306516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.524614"
                                 y3="-1.235646"
                                 z3="0.608042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.677091"
                                 y3="0.437098"
                                 z3="-0.853448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.145253"
                                 y3="0.244521"
                                 z3="-0.68508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.007933"
                                 y3="1.893453"
                                 z3="-1.258595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.416593"
                                 y3="0.778943"
                                 z3="1.514855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.739945"
                                 y3="-0.656049"
                                 z3="0.017811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.895129"
                                 y3="-1.650403"
                                 z3="1.143582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.273829"
                                 y3="-3.009611"
                                 z3="-0.832619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.123635"
                                 y3="-1.590128"
                                 z3="-1.91085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.562401"
                                 y3="-2.379515"
                                 z3="-0.201361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.555826"
                                 y3="-1.757204"
                                 z3="-1.868713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.314253"
                                 y3="0.082301"
                                 z3="-0.744421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.776513"
                                 y3="1.600032"
                                 z3="1.404342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.158127"
                                 y3="0.406397"
                                 z3="-0.792232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.687893"
                                 y3="3.246208"
                                 z3="1.395012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.85843"
                                 y3="2.649293"
                                 z3="0.303247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.946778"
                                 y3="-0.218439"
                                 z3="-1.707998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.64349"
                                 y3="-1.146669"
                                 z3="0.704157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.768257"
                                 y3="2.605632"
                                 z3="-0.450624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.404233"
                                 y3="2.174096"
                                 z3="-2.137061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.077992"
                                 y3="1.993119"
                                 z3="-1.513647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.393771"
                                 y3="1.126668"
                                 z3="1.742874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.068726"
                                 y3="1.671967"
                                 z3="1.384171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.784518"
                                 y3="0.211108"
                                 z3="2.387628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.137143"
                                 y3="-1.180152"
                                 z3="0.905231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.477951"
                                 y3="0.128197"
                                 z3="-0.273686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.666182"
                                 y3="-1.38828"
                                 z3="-0.805245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 21 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17939999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21N3O2/c1-10(18(2)3)14(19)17-15(20)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13,16-17H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,14,13,12,11,8,7,16,10,9,6,17,15,3,4,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:41O1O1NNNCCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s9;s10;s11;s12s13;s1s3s4;s5;s2s4s16;s16;s5;s5;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7353327 0.1435603 0.1338413</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= 13203 NPrTT= 66913 LenC2= 11236 LenP2D= 35312.</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= 242 RedAO= T EigKep= 6.90D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41.</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">-897.336897207404</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.174649085811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.162248121593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.614533640049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.439884554238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.723728968859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109195328810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.748025459559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024296490700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.770570676931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022545217373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772049645550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001478968619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772188447086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138801535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772210746516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022299431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772375040828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164294312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772377096965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002056137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772376095539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001001426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772378049951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001954411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772378150060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772378157950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772378158086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772378158111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.772378158137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-897.772378158</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">8.933333267359e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.139309870169e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.824496287482e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197632 IEndB=      197632 NGot=   402653184 MDV=   402530999</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402530999 LenY=   402471994</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 402652528 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.91D+02 6.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.00D+02 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.57D-01 4.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 8.35D-05 7.28D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.44D-08 1.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.14D-12 1.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 8.73D-16 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 574 with 126 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 187.51 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">240.005 -7.968 181.276 12.846 3.135 141.236</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">356.039 -22.379 341.170 43.836 -13.635 264.264</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">PT4264.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 18:15:46 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.75695 -18.72944 -14.03774 -14.01835 -14.01471 -10.02641 -10.01740 -9.95669 -9.93759 -9.92968 -9.92714 -9.90498 -9.90270 -9.90122 -9.90046 -9.89991 -9.89990 -9.89867 -9.89588 -9.89425 -0.97368 -0.94907 -0.86559 -0.85009 -0.83397 -0.78310 -0.72965 -0.70788 -0.67976 -0.65595 -0.64536 -0.63690 -0.61549 -0.58387 -0.54690 -0.54488 -0.53042 -0.52251 -0.51465 -0.48905 -0.46207 -0.45465 -0.44864 -0.42850 -0.41385 -0.40905 -0.40134 -0.39817 -0.39539 -0.38124 -0.37512 -0.36808 -0.36477 -0.36181 -0.35694 -0.35553 -0.34566 -0.34172 -0.33989 -0.32967 -0.32682 -0.32377 -0.31329 -0.30882 -0.29809 -0.29293 -0.28479 -0.24117 -0.23105 -0.22352 -0.21480 -0.21157 -0.20081 -0.18981</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.05882 -0.03429 -0.02848 0.02163 0.05819 0.07597 0.08765 0.08987 0.09386 0.09734 0.09884 0.10323 0.10866 0.11063 0.12387 0.12616 0.12736 0.13548 0.14001 0.14160 0.14553 0.15099 0.15227 0.15592 0.16358 0.16778 0.17052 0.17821 0.18248 0.18773 0.19170 0.19727 0.20200 0.20892 0.21388 0.21692 0.22158 0.22812 0.23756 0.24124 0.24742 0.25366 0.26282 0.26822 0.27238 0.28122 0.28744 0.28983 0.29758 0.30518 0.30981 0.31350 0.32418 0.33003 0.33702 0.34199 0.34728 0.34921 0.35617 0.36291 0.36953 0.37407 0.37783 0.38302 0.38677 0.39403 0.40507 0.40925 0.41558 0.42253 0.43172 0.43434 0.44106 0.44923 0.45295 0.45803 0.47276 0.47903 0.48137 0.50226 0.51140 0.52292 0.53471 0.54258 0.55783 0.57967 0.58680 0.60228 0.61212 0.63285 0.63782 0.64261 0.65537 0.66821 0.68653 0.71084 0.72659 0.74170 0.75720 0.77327 0.78485 0.80198 0.80811 0.82563 0.84667 0.85609 0.86854 0.91403 0.92190 0.92343 0.92772 0.93570 0.94150 0.95214 0.96655 0.98808 0.99157 1.00338 1.00898 1.02125 1.03498 1.06416 1.07678 1.08478 1.09436 1.09933 1.10863 1.12061 1.12695 1.13658 1.14702 1.15604 1.18245 1.18962 1.20188 1.22418 1.25240 1.28981 1.30101 1.30633 1.35234 1.38348 1.40059 1.46702 1.49994 1.59529 1.66660 1.70910 22.31901 22.40285 22.41642 22.52498 22.53378 22.56810 22.58234 22.59136 22.60507 22.63823 22.64540 22.67785 22.70249 22.71028 22.80344 31.46822 31.50092 31.51941 41.53986 41.56164</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.287943 -0.277059 -0.404393 -0.417490 -0.169594 -0.158740 -0.461365 -0.561396 0.264827 0.284161 -0.419814 -0.419249 -0.229056 -0.229356 0.234186 -0.147647 0.172821 -0.704789 -0.631690 -0.610600 0.273144 0.233851 0.219960 0.229768 0.226028 0.364335 0.248565 0.239121 0.224261 0.224036 0.246813 0.388035 0.229668 0.261852 0.215698 0.240921 0.214045 0.232490 0.230452 0.202308 0.228837</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.287943 -0.277059 -0.040059 -0.029455 -0.169594 0.114404 -0.007554 -0.105600 0.264827 0.284161 -0.171250 -0.180129 -0.004794 -0.005320 0.234186 0.099167 0.172821 0.002429 0.055765 0.050997</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.28752626e+00 5.04266270e-01 -4.35471173e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.40004845e+02 -7.96799264e+00 1.81275842e+02 1.28459904e+01 3.13469183e+00 1.41236316e+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">-9.3965 -2.8463 -0.0009 -0.0006 0.0005 4.6506 10.2744 28.0334 44.0594</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">8.5609 28.0208 44.0367 53.4396 77.3012 92.0991 101.9864 133.2004 155.0021 171.1915 186.6549 208.6377 218.4007 226.2400 254.4231 262.6084 276.5835 288.1822 311.9032 366.4142 374.5311 409.5005 443.2454 454.3047 468.9240 493.8336 514.2544 536.6932 550.6688 595.4417 601.8739 668.2222 713.2227 721.7108 734.6312 755.6159 772.1060 774.3606 805.6922 835.9909 860.3176 885.7012 898.4206 910.9760 925.1857 944.9881 954.4444 967.2608 987.2386 1000.6165 1021.8515 1037.9861 1038.7381 1047.6324 1076.7288 1085.6934 1090.0139 1098.6489 1133.8054 1141.8405 1150.1041 1162.2743 1168.2870 1169.4165 1188.8768 1190.2897 1225.0268 1231.1689 1261.2247 1264.1012 1279.1030 1279.9781 1284.3484 1306.3509 1337.7452 1340.0372 1380.8162 1390.3735 1422.4171 1427.1537 1446.3267 1449.0459 1459.7982 1461.8438 1464.0512 1471.4151 1473.1822 1477.0225 1478.9571 1487.9325 1497.9368 1524.6396 1597.9619 1602.9689 1618.0226 1655.8274 2901.4015 2920.8377 2977.9929 2978.4843 2997.5205 2998.6239 3008.6552 3029.6464 3035.2645 3047.5908 3083.0052 3085.7795 3087.2857 3093.3748 3109.3387 3118.4613 3127.3238 3140.0139 3158.8643 3339.0769 3347.1026</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.9752 4.5478 4.4186 4.9836 4.1643 3.7219 4.4244 3.8349 3.0824 2.3700 1.3817 3.8924 1.1553 4.0482 1.3778 2.4667 1.7618 3.7687 3.7777 3.0980 6.5389 3.2122 3.4978 3.5926 3.5167 3.4160 3.6347 5.1813 3.9255 4.3760 3.8631 4.1549 6.8760 3.5594 2.8223 1.6285 2.9740 1.9943 1.1848 3.6767 1.6581 1.5422 3.6509 1.1510 2.6768 1.4519 2.2282 2.5140 1.3179 2.9846 2.1442 2.0181 1.4745 2.1367 2.6841 2.0519 1.5261 1.8213 2.2343 1.4962 1.7483 1.6316 1.3717 1.3604 1.6561 2.4707 2.2547 1.8502 1.2995 2.3104 1.6733 1.5231 1.3317 1.4716 1.4344 1.4064 1.2014 7.0110 1.2926 1.8413 2.3836 1.2393 1.2813 1.0489 1.0599 1.0545 1.3013 1.5753 1.0716 1.0548 1.0556 1.9377 7.0187 5.6754 7.1514 6.7246 1.0515 1.0488 1.0650 1.0822 1.0361 1.0803 1.0665 1.0791 1.0825 1.0958 1.1015 1.1029 1.1011 1.1006 1.0990 1.0855 1.0890 1.0946 1.1003 1.0817 1.0767</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0002 0.0021 0.0050 0.0084 0.0147 0.0186 0.0271 0.0401 0.0436 0.0409 0.0284 0.0998 0.0325 0.1221 0.0525 0.1002 0.0794 0.1844 0.2165 0.2451 0.5404 0.3174 0.4049 0.4369 0.4556 0.4908 0.5663 0.8793 0.7013 0.9141 0.8245 1.0931 2.0608 1.0923 0.8974 0.5478 1.0446 0.7046 0.4531 1.5139 0.7231 0.7128 1.7362 0.5628 1.3500 0.7639 1.1960 1.3858 0.7568 1.7607 1.3192 1.2811 0.9374 1.3817 1.8334 1.4250 1.0683 1.2953 1.6923 1.1494 1.3625 1.2987 1.1030 1.0961 1.3791 2.0624 1.9935 1.6524 1.2179 2.1752 1.6130 1.4702 1.2943 1.4797 1.5124 1.4880 1.3496 7.9853 1.5409 2.2097 2.9377 1.5331 1.6087 1.3206 1.3386 1.3451 1.6640 2.0248 1.3810 1.3759 1.3955 2.6539 10.5595 8.5921 11.0310 10.8629 5.2152 5.2719 5.5647 5.6565 5.4850 5.7231 5.6878 5.8356 5.8759 5.9963 6.1686 6.1873 6.1836 6.2052 6.2604 6.2194 6.2752 6.3586 6.4688 7.1055 7.1068</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.0066 1.3628 1.0087 0.6302 0.8092 1.9657 3.2729 2.8816 0.5310 3.3397 1.0038 7.7692 0.4232 3.5084 0.4235 7.0258 0.5107 9.0107 1.2097 6.2098 14.9302 3.5742 24.3503 11.1585 4.8940 1.6335 9.8339 38.0797 14.7015 4.0539 1.9653 1.1301 2.1187 6.3579 7.6391 41.4718 3.7358 33.2726 109.1612 3.6627 1.3645 1.0931 27.4470 63.8723 10.3824 1.2743 5.4664 6.7398 0.0972 3.3246 6.8928 19.1379 8.8923 2.5440 2.9893 3.7072 9.0310 55.3178 4.3678 1.6942 6.0321 5.3581 6.9064 18.9171 17.0419 28.7536 140.3836 27.7085 4.8516 8.5157 1.0971 6.0469 21.6096 5.2725 8.3532 9.9287 30.5553 2.5585 96.0913 268.5978 9.7890 61.4243 9.6469 8.2902 14.5711 10.4126 3.1701 20.5804 49.6886 6.7763 3.8789 630.5917 6.1934 21.7466 3.5705 430.5529 101.3582 102.5652 38.1031 10.2064 24.9656 1.6491 35.3557 33.5583 33.8623 30.8747 7.4600 30.7868 45.8509 33.7845 12.2082 3.6571 4.5215 35.4926 32.6610 158.7893 261.4541</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">-0.03 0.06 0.06 0.03 -0.12 -0.12 0.00 -0.03 -0.05 -0.01 0.00 0.02 -0.02 0.06 0.06 0.00 -0.03 -0.07 -0.01 0.05 -0.13 -0.01 0.07 -0.11 0.01 -0.03 0.01 0.00 0.03 -0.02 0.02 -0.07 0.09 0.01 0.04 0.05 0.03 -0.06 0.15 0.03 0.00 0.13 -0.01 0.01 0.01 0.02 -0.06 -0.01 0.01 -0.06 -0.05 0.02 -0.10 -0.14 -0.08 0.16 -0.01 0.00 0.05 0.16 0.00 -0.09 -0.11 -0.03 0.04 -0.20 -0.01 0.11 -0.11 -0.02 0.03 -0.16 -0.01 0.14 -0.12 0.02 -0.07 -0.09 0.02 -0.11 0.11 0.01 0.08 0.03 0.04 -0.09 0.22 0.03 0.01 0.18 0.05 -0.14 0.06 -0.02 0.05 0.07 -0.03 -0.02 -0.22 0.05 -0.19 -0.19 0.03 -0.11 -0.10 -0.10 0.16 -0.09 -0.09 0.16 -0.06 -0.11 0.24 0.05 -0.02 0.13 0.22 0.00 0.04 0.13 0.05 -0.02 0.22 0.02 -0.11 -0.09 -0.03 -0.05 -0.04 0.00 -0.11 -0.07 0.00 -0.08 -0.07 -0.04 0.06 0.04 -0.01 -0.05 0.00 -0.09 -0.07 0.06 -0.07 -0.01 0.11 0.05 -0.01 -0.01 0.01 0.02 0.05 0.13 0.01 -0.07 0.05 0.07 0.05 0.18 0.06 -0.07 0.14 0.09 -0.01 0.01 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               <property>
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                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17939999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H21N3O2/c1-10(18(2)3)14(19)17-15(20)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13,16-17H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,14,13,12,11,8,7,16,10,9,6,17,15,3,4,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:41O1O1NNNCCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s9;s10;s11;s12s13;s1s3s4;s5;s2s4s16;s16;s5;s5;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
