<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216312</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="4.72704"
                        y3="1.68123"
                        z3="-0.96892"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.52838"
                        y3="-2.50221"
                        z3="0.21965"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.8221"
                        y3="0.08641"
                        z3="0.43809"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.00635"
                        y3="-0.35779"
                        z3="0.90892"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.09528"
                        y3="-0.14407"
                        z3="-1.02071"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.06506"
                        y3="0.58149"
                        z3="1.11836"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.33235"
                        y3="-1.17021"
                        z3="1.0833"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.55636"
                        y3="1.18051"
                        z3="-1.64661"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.49978"
                        y3="1.89059"
                        z3="0.43858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.36884"
                        y3="-0.32429"
                        z3="0.46172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87623"
                        y3="-1.42284"
                        z3="0.66302"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.29763"
                        y3="-1.2549"
                        z3="0.97521"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.75172"
                        y3="0.69068"
                        z3="-0.4478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.64049"
                        y3="-1.16673"
                        z3="0.54872"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.1041"
                        y3="0.78023"
                        z3="-0.82584"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.02714"
                        y3="-0.15097"
                        z3="-0.3316"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.85656"
                        y3="-2.30947"
                        z3="1.9358"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.74634"
                        y3="1.65677"
                        z3="-0.99195"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.66977"
                        y3="-2.14421"
                        z3="1.0229"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.5799"
                        y3="1.85171"
                        z3="-1.75646"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.15682"
                        y3="-0.49144"
                        z3="-1.50633"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.85985"
                        y3="-0.93164"
                        z3="-1.19832"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.89852"
                        y3="-0.1532"
                        z3="1.08553"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.83206"
                        y3="0.77169"
                        z3="2.18736"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.92653"
                        y3="-2.0774"
                        z3="0.8279"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.3773"
                        y3="-1.07102"
                        z3="2.19042"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.92038"
                        y3="1.04806"
                        z3="-2.68104"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.76548"
                        y3="1.95007"
                        z3="-1.61361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.74775"
                        y3="2.68878"
                        z3="0.56756"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.48882"
                        y3="2.23356"
                        z3="0.79043"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.41478"
                        y3="0.55924"
                        z3="1.12391"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.06833"
                        y3="-0.08377"
                        z3="-0.64334"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.68457"
                        y3="-2.80984"
                        z3="2.44758"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.19732"
                        y3="-1.90119"
                        z3="2.71356"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.27769"
                        y3="-3.08659"
                        z3="1.3989"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.26901"
                        y3="1.2384"
                        z3="-1.03713"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.70678"
                        y3="2.56787"
                        z3="-0.37895"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.98962"
                        y3="1.96417"
                        z3="-2.01866"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.66268"
                        y3="-1.95126"
                        z3="0.5976"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.39417"
                        y3="-3.17185"
                        z3="0.74253"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.77571"
                        y3="-2.11547"
                        z3="2.11652"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.31489"
                        y3="2.8512"
                        z3="-1.38477"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.13227"
                        y3="1.73756"
                        z3="-2.75416"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.66922"
                        y3="1.83785"
                        z3="-1.89096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C16H24N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</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/C16H24N2O2/c1-11-9-12(2)14(4)16(13(11)3)17-15(19)10-18-5-7-20-8-6-18/h9,17H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,5,6,8,9,16,7,14,15,12,13,11,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:44OO1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4;s2s4s7;s10;s10;s12;s13;s14s15;s12;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s16;s17;s17;s17;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-5446.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=000216312.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">000216312</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 9 11 5 6 7 10 11 31 8 21 22 9 23 24 11 25 26 27 28 29 30 12 13 14 17 15 18 16 19 16 20 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4424 1.441 1.2176 1.502 1.5009 1.4951 1.4465 1.397 1.0266 1.5359 1.1123 1.1119 1.5378 1.1115 1.1105 1.5365 1.1141 1.1125 1.1046 1.104 1.1042 1.1044 1.4115 1.4156 1.4117 1.4931 1.4071 1.4967 1.3987 1.4966 1.4012 1.4968 1.0889 1.0945 1.0983 1.1078 1.0991 1.0988 1.099 1.0973 1.1003 1.0991 1.0988 1.0995 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">8 5 5 6 10 10 11 3 3 3 8 8 21 3 3 3 9 9 23 3 3 3 11 11 25 1 1 1 5 5 27 1 1 1 6 6 29 4 4 12 2 2 4 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 12 12 12 33 33 34 13 13 13 36 36 37 14 14 14 39 39 40 15 15 15 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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="82">9 6 7 7 11 31 31 8 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 12 13 13 4 7 7 14 17 17 15 18 18 16 19 19 16 20 20 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">112.4169 109.8892 110.473 110.666 123.728 114.9793 118.0433 108.5467 108.5735 112.8853 110.1645 109.8364 106.8104 108.3335 112.9261 108.604 109.7337 109.8184 107.3953 109.3047 114.2525 109.9563 107.9893 108.9764 106.2124 110.5843 102.3661 108.9907 112.1578 111.958 110.3441 110.6506 109.0579 102.4195 111.7895 112.1297 110.3786 119.8576 118.1887 121.9021 124.1971 121.0704 114.622 118.3486 120.3531 121.2962 118.5679 120.977 120.4538 119.8984 121.1783 118.9232 119.7402 121.2056 119.0535 121.5029 119.2964 119.2003 113.5938 111.7367 109.7561 107.0329 107.532 106.8778 112.9408 110.8884 111.8077 107.7759 105.8172 107.2903 112.6246 110.9172 111.3752 106.9863 107.0881 107.5836 111.3561 111.1279 112.4944 107.6503 106.9939 106.9497</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">9 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 31 31 10 10 31 31 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 25 25 26 26 4 4 13 13 4 4 12 12 10 10 17 17 10 10 10 14 14 14 10 10 18 18 10 10 10 15 15 15 12 12 19 19 12 12 12 16 16 16 13 13 20 20 13 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">5 27 28 6 29 30 8 21 22 8 21 22 9 23 24 9 23 24 11 25 26 11 25 26 12 13 12 13 2 7 2 7 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 2 4 2 4 2 4 14 17 14 17 15 18 15 18 16 19 16 19 33 34 35 33 34 35 16 20 16 20 36 37 38 36 37 38 15 32 15 32 39 40 41 39 40 41 14 32 14 32 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-58.3457 -178.0015 65.1358 58.5177 -64.8416 178.2015 -59.192 -178.9485 62.822 178.418 58.6614 -59.568 59.1936 -62.5665 178.4294 -178.5308 59.7091 -59.295 -74.642 46.471 165.7704 163.4245 -75.4626 43.8369 64.958 -117.6043 -135.8712 41.5665 -10.7939 173.004 -169.3741 14.4238 57.7331 171.3079 -64.0167 176.4912 -69.934 54.7414 -66.122 47.4528 172.1282 -57.9824 63.7839 -171.6467 65.7175 -172.5161 -47.9468 -176.4501 -54.6837 69.8856 129.1982 -54.4691 4.3542 -179.313 -110.6116 65.7212 178.032 -2.4988 0.6922 -179.8386 -176.2342 3.349 1.1483 -179.2686 -1.7931 178.2672 178.7429 -1.1968 165.9313 44.7171 -73.6616 -14.6153 -135.8296 105.7918 -1.8887 178.4346 178.5259 -1.1508 28.025 -93.0636 147.244 -152.3997 86.5117 -33.1807 1.0729 -179.1535 -178.986 0.7876 -179.4725 -59.597 60.1978 0.5872 120.4627 -119.7425 0.8136 -178.9602 -179.5027 0.7235 -55.3005 64.7075 -175.405 125.0206 -114.9714 4.9161</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14196 NPrTT= 71368 LenC2= 12518 LenP2D= 39431.</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= 248 RedAO= T EigKep= 2.85D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 22 out of a maximum of 241</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="126">0.00107 0.00235 0.00322 0.00576 0.00731 0.00754 0.00838 0.01039 0.01160 0.01354 0.01510 0.01527 0.01538 0.01657 0.01735 0.01974 0.02037 0.02078 0.02087 0.02313 0.02719 0.03135 0.04222 0.04356 0.04575 0.05003 0.05071 0.05303 0.05515 0.05761 0.06214 0.06244 0.06449 0.07101 0.07135 0.07143 0.07161 0.07202 0.07223 0.07321 0.07394 0.08491 0.08736 0.08892 0.09132 0.09899 0.10809 0.11620 0.11898 0.13250 0.14508 0.14851 0.15217 0.15838 0.15909 0.15916 0.15986 0.15992 0.16001 0.16002 0.16005 0.16013 0.16032 0.16043 0.16110 0.16202 0.16328 0.18542 0.21776 0.22120 0.23520 0.23698 0.24163 0.24707 0.24966 0.25010 0.25040 0.25462 0.27570 0.27990 0.28878 0.30558 0.31304 0.31453 0.32179 0.32216 0.32330 0.32389 0.32422 0.32543 0.32662 0.32734 0.32868 0.32902 0.33020 0.33178 0.33207 0.33240 0.33405 0.33620 0.33697 0.33723 0.33770 0.33833 0.33836 0.33921 0.33954 0.33983 0.34186 0.34435 0.34769 0.34903 0.37183 0.38368 0.38998 0.40324 0.41093 0.41540 0.43426 0.44082 0.45002 0.45656 0.46565 0.47495 0.62770 0.87176</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.03036616D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169730 0.00000130 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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:double" dictRef="g:lastval" size="231">2.78111 2.78197 2.39209 2.81825 2.81486 2.80240 2.71369 2.61600 1.95573 2.90408 2.08987 2.10945 2.90607 2.10937 2.09039 2.92695 2.09963 2.09218 2.08269 2.10175 2.10135 2.08287 2.69283 2.69825 2.69380 2.86386 2.68548 2.87387 2.67095 2.87258 2.67521 2.87509 2.07364 2.08326 2.08850 2.08958 2.09003 2.09677 2.08043 2.08514 2.08955 2.09285 2.09105 2.09221 2.08486 1.91736 1.92726 1.95907 1.99329 2.22453 2.10284 1.94681 1.91928 1.90217 1.93272 1.91890 1.90785 1.88259 1.91266 1.94418 1.90149 1.90404 1.91224 1.88893 1.96957 1.97928 1.90223 1.87131 1.86790 1.86773 1.93874 1.84228 1.91531 1.93954 1.91609 1.91057 1.94129 1.91490 1.84188 1.91272 1.93935 1.91256 2.09741 2.04973 2.13553 2.20515 2.11781 1.95953 2.06092 2.11147 2.11056 2.07364 2.08749 2.12199 2.08271 2.11637 2.08402 2.07175 2.12822 2.08308 2.14056 2.07149 2.07111 1.94804 1.93410 1.93586 1.88786 1.89743 1.85751 1.93671 1.95448 1.95046 1.86895 1.88236 1.86675 1.93394 1.94966 1.95250 1.88256 1.87587 1.86560 1.95534 1.95392 1.93089 1.86891 1.87701 1.87370 -1.01183 -3.11582 1.11019 1.01809 -1.10108 3.12303 -0.99871 -3.10331 1.11167 3.03850 0.93389 -1.13430 0.99945 -1.10921 3.09146 -3.05646 1.11808 -0.96444 -1.49313 0.63907 2.71751 2.57918 -1.57180 0.50663 0.96633 -2.20885 -2.33178 0.77622 -0.01202 -3.11373 -3.00869 0.17279 1.00652 3.05202 -1.11504 3.10100 -1.13668 0.97944 -1.11874 0.92676 3.04288 -1.01436 1.10609 -3.06086 1.11844 -3.04430 -0.92806 -3.09978 -0.97934 1.13690 2.75734 -0.42186 0.56556 -2.61364 -1.43343 1.67055 -3.12464 0.03997 0.05224 -3.06633 -3.13031 0.02252 -0.02309 3.12974 -0.04021 3.11531 3.07838 -0.04928 2.69916 0.59386 -1.46531 -0.41876 -2.52406 1.69995 -0.01777 -3.14111 3.11235 -0.01098 0.85344 -1.23396 2.95517 -2.27659 1.91919 -0.17487 0.00041 -3.13344 3.12834 -0.00551 -3.05601 -0.95646 1.13420 0.09952 2.19907 -1.99345 0.02928 -3.12005 -3.13008 0.00377 -1.02416 1.07571 -3.11839 2.13580 -2.04752 0.04157</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">0.000091 0.000013 0.007187 0.001697</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.953741e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 9 11 5 6 7 10 11 31 8 21 22 9 23 24 11 25 26 27 28 29 30 12 13 14 17 15 18 16 19 16 20 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4717 1.4722 1.2658 1.4914 1.4896 1.483 1.436 1.3843 1.0349 1.5368 1.1059 1.1163 1.5378 1.1162 1.1062 1.5489 1.1111 1.1071 1.1021 1.1122 1.112 1.1022 1.425 1.4279 1.4255 1.5155 1.4211 1.5208 1.4134 1.5201 1.4157 1.5214 1.0973 1.1024 1.1052 1.1058 1.106 1.1096 1.1009 1.1034 1.1057 1.1075 1.1065 1.1072 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">8 5 5 6 10 10 11 3 3 3 8 8 21 3 3 3 9 9 23 3 3 3 11 11 25 1 1 1 5 5 27 1 1 1 6 6 29 4 4 12 2 2 4 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 12 12 12 33 33 34 13 13 13 36 36 37 14 14 14 39 39 40 15 15 15 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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="82">9 6 7 7 11 31 31 8 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 12 13 13 4 7 7 14 17 17 15 18 18 16 19 19 16 20 20 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">109.8568 110.4237 112.2465 114.2069 127.4562 120.4838 111.544 109.9668 108.9862 110.7365 109.9448 109.3119 107.8643 109.5874 111.3931 108.9475 109.0934 109.5634 108.2278 112.848 113.4043 108.9897 107.218 107.0229 107.0128 111.0816 105.5551 109.7393 111.1272 109.784 109.4678 111.228 109.7156 105.532 109.5905 111.1168 109.5815 120.1729 117.4411 122.3567 126.3456 121.3417 112.2729 118.082 120.9783 120.9263 118.8111 119.6046 121.5811 119.3307 121.2588 119.4058 118.7024 121.938 119.3514 122.6451 118.6874 118.6661 111.6146 110.8155 110.9168 108.1665 108.7149 106.4273 110.9652 111.9834 111.7529 107.0829 107.851 106.9568 110.8068 111.7073 111.8699 107.8626 107.4794 106.8908 112.0328 111.9512 110.6318 107.0808 107.5445 107.3553</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">9 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 31 31 10 10 31 31 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 25 25 26 26 4 4 13 13 4 4 12 12 10 10 17 17 10 10 10 14 14 14 10 10 18 18 10 10 10 15 15 15 12 12 19 19 12 12 12 16 16 16 13 13 20 20 13 13 13 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">5 27 28 6 29 30 8 21 22 8 21 22 9 23 24 9 23 24 11 25 26 11 25 26 12 13 12 13 2 7 2 7 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 2 4 2 4 2 4 14 17 14 17 15 18 15 18 16 19 16 19 33 34 35 33 34 35 16 20 16 20 36 37 38 36 37 38 15 32 15 32 39 40 41 39 40 41 14 32 14 32 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-57.9736 -178.5236 63.609 58.3324 -63.0872 178.9363 -57.2221 -177.8068 63.6941 174.093 53.5082 -64.9909 57.264 -63.5528 177.1277 -175.1222 64.061 -55.2585 -85.55 36.6163 155.7018 147.776 -90.0576 29.0278 55.3665 -126.5581 -133.601 44.4744 -0.6887 -178.4035 -172.3851 9.9001 57.6696 174.868 -63.8869 177.6744 -65.1272 56.1179 -64.0992 53.0992 174.3444 -58.1184 63.3743 -175.3742 64.0821 -174.4253 -53.1737 -177.6045 -56.1119 65.1397 157.984 -24.1711 32.4044 -149.7506 -82.1294 95.7156 -179.0287 2.29 2.9933 -175.6881 -179.3533 1.2906 -1.323 179.3209 -2.3037 178.4943 176.3783 -2.8236 154.6503 34.0257 -83.9562 -23.9934 -144.618 97.4001 -1.0181 -179.9722 178.3248 -0.6294 48.8986 -70.7005 169.3186 -130.4392 109.9618 -10.0191 0.0235 -179.5327 179.2405 -0.3158 -175.0967 -54.8013 64.985 5.7019 125.9973 -114.2164 1.6777 -178.766 -179.3406 0.2158 -58.6802 61.6335 -178.6704 122.3723 -117.3141</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.727039"
                                 y3="1.681231"
                                 z3="-0.968919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.528375"
                                 y3="-2.502209"
                                 z3="0.219648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.8221"
                                 y3="0.086406"
                                 z3="0.438093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.006345"
                                 y3="-0.357788"
                                 z3="0.908915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.095276"
                                 y3="-0.144066"
                                 z3="-1.020712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.06506"
                                 y3="0.581491"
                                 z3="1.118357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.332353"
                                 y3="-1.170212"
                                 z3="1.083302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.556362"
                                 y3="1.180514"
                                 z3="-1.646606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.499775"
                                 y3="1.89059"
                                 z3="0.438579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.368844"
                                 y3="-0.324288"
                                 z3="0.461719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.876226"
                                 y3="-1.422837"
                                 z3="0.663017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.297629"
                                 y3="-1.254899"
                                 z3="0.975213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.751716"
                                 y3="0.690675"
                                 z3="-0.447797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.640488"
                                 y3="-1.166733"
                                 z3="0.548721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.104104"
                                 y3="0.780226"
                                 z3="-0.825844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.027135"
                                 y3="-0.15097"
                                 z3="-0.331599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.856563"
                                 y3="-2.309475"
                                 z3="1.935796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.746335"
                                 y3="1.656769"
                                 z3="-0.991952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.669769"
                                 y3="-2.144209"
                                 z3="1.022897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.579898"
                                 y3="1.851705"
                                 z3="-1.75646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.156823"
                                 y3="-0.491441"
                                 z3="-1.506333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.859852"
                                 y3="-0.93164"
                                 z3="-1.198317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.898523"
                                 y3="-0.153201"
                                 z3="1.085526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.832056"
                                 y3="0.771686"
                                 z3="2.187364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.926533"
                                 y3="-2.077398"
                                 z3="0.827895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.377304"
                                 y3="-1.071019"
                                 z3="2.190417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.920376"
                                 y3="1.04806"
                                 z3="-2.681042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.765477"
                                 y3="1.950069"
                                 z3="-1.613613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.747754"
                                 y3="2.688777"
                                 z3="0.567563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.488819"
                                 y3="2.233564"
                                 z3="0.790433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.414779"
                                 y3="0.55924"
                                 z3="1.123908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.068329"
                                 y3="-0.083766"
                                 z3="-0.64334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.684572"
                                 y3="-2.809842"
                                 z3="2.447583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.197316"
                                 y3="-1.901187"
                                 z3="2.713563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.277688"
                                 y3="-3.086591"
                                 z3="1.398898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.269006"
                                 y3="1.238401"
                                 z3="-1.03713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.706781"
                                 y3="2.56787"
                                 z3="-0.378949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.989617"
                                 y3="1.964171"
                                 z3="-2.018659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.662677"
                                 y3="-1.951255"
                                 z3="0.597604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.394166"
                                 y3="-3.171853"
                                 z3="0.742534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.775708"
                                 y3="-2.115475"
                                 z3="2.11652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.31489"
                                 y3="2.851196"
                                 z3="-1.384772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.132273"
                                 y3="1.737558"
                                 z3="-2.754164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.669217"
                                 y3="1.837852"
                                 z3="-1.890958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O2/c1-11-9-12(2)14(4)16(13(11)3)17-15(19)10-18-5-7-20-8-6-18/h9,17H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,5,6,8,9,16,7,14,15,12,13,11,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:44OO1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4;s2s4s7;s10;s10;s12;s13;s14s15;s12;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s16;s17;s17;s17;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="990">0.000000 6.045051 0.000000 2.855161 3.465519 0.000000 5.474378 2.312173 2.889197 0.000000 2.448886 3.699772 1.501950 3.648374 0.000000 2.450381 4.777554 1.500939 4.171244 2.458156 0.000000 4.251689 2.403009 1.495070 2.469971 2.462093 2.464136 0.000000 1.442381 5.119967 2.466208 4.636775 1.535857 2.874478 3.804801 0.000000 1.441017 5.925929 2.463671 5.046517 2.870884 1.537796 3.805508 2.396296 0.000000 6.574848 2.898513 4.211085 1.446462 4.707276 5.547875 3.847182 5.564811 6.272711 0.000000 5.208379 1.217629 2.472818 1.396957 3.065026 3.793854 1.536478 4.392599 4.915209 2.507523 0.000000 7.857892 3.180088 5.319701 2.473358 5.856713 6.623944 4.632018 6.861077 7.509113 1.411508 3.193591 0.000000 6.574727 3.979800 4.697844 2.455753 4.951601 6.024918 4.742023 5.463770 6.427021 1.415613 3.550622 2.471485 0.000000 8.968257 4.389898 6.583892 3.752802 6.991386 7.921884 5.996717 7.881858 8.696162 2.424386 4.525412 1.411715 2.830278 0.000000 7.884103 5.006230 6.099083 3.738898 6.270933 7.430769 6.083100 6.722774 7.787853 2.426705 4.786776 2.834774 1.407086 2.442905 0.000000 8.966532 5.156052 6.896433 4.224998 7.155673 8.253635 6.594231 7.810987 8.801667 2.779551 5.162350 2.432613 2.428868 1.398654 1.401210 0.000000 8.228421 2.944527 5.465642 2.886866 6.160409 6.640144 4.423990 7.369761 7.764357 2.520266 3.142329 1.493114 3.833198 2.532237 4.327732 3.809410 0.000000 5.473477 4.515524 4.152686 2.870237 4.242854 5.362756 4.666564 4.378195 5.442680 2.534810 3.854296 3.841102 1.496741 4.326888 2.520911 3.803634 5.053257 0.000000 10.339310 5.272009 7.838733 5.007028 8.274831 9.150726 7.069797 9.265488 10.035017 3.810924 5.604280 2.533810 4.326031 1.496570 3.797561 2.494121 2.962233 5.822404 0.000000 8.345926 6.303926 6.994135 4.984699 7.005881 8.265797 7.221561 7.168596 8.372623 3.813663 6.036020 4.330963 2.530383 3.798486 1.496828 2.498191 5.823921 2.941352 4.987983 0.000000 3.408127 3.110312 2.134782 3.236640 1.112291 3.417828 2.682862 2.184907 3.866029 4.041225 2.685797 5.155878 4.218362 6.187736 5.455049 6.303749 5.591133 3.647975 7.465320 6.201844 0.000000 2.762559 3.946651 2.188877 4.429362 1.111932 2.774645 2.756076 2.180427 3.324742 5.519407 3.550755 6.537836 5.889387 7.704707 7.180940 7.972779 6.663219 5.287665 8.897109 7.962940 1.785765 0.000000 2.759582 5.036445 2.188176 4.899638 2.772728 1.111535 2.760352 3.323362 2.180510 6.300658 4.239028 7.280832 6.876691 8.615690 8.280499 9.037456 7.141685 6.281427 9.773446 9.164069 3.788015 2.626927 0.000000 3.404466 5.050208 2.132972 4.188819 3.416606 1.110514 2.690545 3.865550 2.180836 5.588235 3.984532 6.568820 6.174880 7.891865 7.562395 8.304418 6.474351 5.643854 9.063082 8.465061 4.247975 3.790109 1.790758 0.000000 4.538464 2.510297 2.201113 3.389856 2.680223 2.906940 1.114123 4.139303 4.286209 4.653788 2.158563 5.290565 5.583514 6.635738 6.875278 7.308150 4.915212 5.544890 7.599098 8.028100 2.925121 2.507864 2.767246 3.284114 0.000000 4.803909 3.057903 2.146652 2.787901 3.418490 2.593959 1.112458 4.602426 4.042888 4.192807 2.170245 4.833791 5.206971 6.238441 6.524628 6.944343 4.418624 5.227372 7.223301 7.720648 3.748397 3.701472 2.901675 2.347738 1.780707 0.000000 1.995739 5.702989 3.443834 5.493982 2.204235 3.830673 4.648960 1.104585 3.282925 6.303660 5.153146 7.572015 6.106368 8.514889 7.270269 8.373798 8.121654 5.000174 9.884348 7.599658 2.619184 2.474136 4.072694 4.877044 4.803004 5.531969 0.000000 2.082217 5.309261 2.772353 4.393422 2.201295 3.320479 4.146939 1.103994 2.687530 5.154834 4.486514 6.527548 4.832208 7.444900 6.036646 7.224784 7.218398 3.578451 8.888036 6.347745 2.518519 3.110366 4.032243 4.119903 4.712472 4.873222 1.812958 0.000000 2.082048 6.118152 2.765128 4.836964 3.312604 2.201071 4.142601 2.685895 1.104208 5.938799 5.015990 7.229482 5.938648 8.333753 7.247904 8.325957 7.633017 4.867645 9.716984 7.732804 4.116539 4.029680 3.109565 2.511195 4.843408 4.318316 3.643513 2.503615 0.000000 1.995169 6.881813 3.441776 6.065201 3.829154 2.205441 4.651316 3.283666 1.104373 7.326541 5.887403 8.534184 7.505935 9.744983 8.863570 9.874125 8.712388 6.510510 11.064169 9.427307 4.878830 4.077643 2.476323 2.614071 5.015088 4.749921 3.989558 3.643679 1.813339 0.000000 4.922842 3.194223 2.547373 1.026636 3.504154 3.650353 2.582585 4.234533 4.350789 2.097719 2.086620 3.266553 2.679782 4.444661 4.029008 4.727949 3.748024 2.651343 5.759468 5.091604 3.325179 4.414066 4.540155 3.585227 3.653545 2.765265 5.196710 3.867067 3.994142 5.353545 0.000000 9.958436 6.157655 7.966011 5.313840 8.172545 9.325499 7.676702 8.774408 9.829407 3.868487 6.231967 3.415852 3.411439 2.152338 2.153595 1.088937 4.682004 4.672325 2.679668 2.683377 7.287920 8.985505 10.115925 9.378781 8.370001 8.027596 9.286015 8.151468 9.320762 10.903169 5.796645 0.000000 9.315267 3.921908 6.538328 3.952354 7.248591 7.669779 5.451531 8.463722 8.817313 3.442786 4.217552 2.176108 4.637571 2.686868 4.876466 4.073810 1.094483 5.961357 2.532549 6.340789 6.666899 7.723323 8.149618 7.440531 5.885946 5.358379 9.209318 8.297777 8.668570 9.746097 4.765376 4.761050 0.000000 7.841707 3.091739 5.028319 2.662261 5.954715 6.033322 3.956089 7.148805 7.211794 2.754421 2.955188 2.156441 4.125446 3.345901 4.832517 4.510449 1.098284 5.156867 3.869799 6.304126 5.571818 6.466666 6.547153 5.719766 4.537943 3.706854 7.999412 7.018572 7.080028 8.093145 3.343584 5.436594 1.763046 0.000000 8.024676 2.234725 5.272506 3.055354 5.799636 6.486793 4.099330 7.131011 7.685937 2.918378 2.819387 2.138898 4.231161 3.160930 4.820534 4.378578 1.107820 5.338348 3.540575 6.296286 5.193365 6.146841 6.844601 6.451160 4.361191 4.248294 7.794942 7.126735 7.700718 8.629015 4.028914 5.249443 1.776416 1.772001 0.000000 4.480492 3.954608 3.165701 2.530593 3.146313 4.414485 3.815108 3.343878 4.527966 2.714977 3.215805 4.105324 2.175002 4.856309 3.410636 4.570006 5.093501 1.099086 6.330660 3.963286 2.603144 4.198718 5.279645 4.828096 4.640613 4.493929 4.008888 2.659167 4.096379 5.619322 2.269933 5.512744 6.103697 5.106350 5.199236 0.000000 5.537201 5.252583 4.390697 3.275151 4.714032 5.381272 5.034657 4.658980 5.313689 3.083768 4.417844 4.356388 2.149533 4.838850 3.023664 4.291746 5.519831 1.098837 6.314597 3.265766 4.339425 5.811374 6.400652 5.514824 6.019631 5.418001 5.387025 3.736663 4.555588 6.313848 2.747921 5.111182 6.389110 5.456805 5.954797 1.775627 0.000000 5.819121 5.221386 4.908240 3.867056 4.703925 6.107572 5.521051 4.628009 6.014720 3.396047 4.705803 4.586565 2.161063 4.839537 2.701035 4.067740 5.886710 1.099004 6.298680 2.605946 4.024002 5.707542 6.984942 6.508547 6.306614 6.185859 5.038456 3.776902 5.445758 7.066378 3.717780 4.766701 6.753621 6.113760 6.105152 1.753361 1.770056 0.000000 11.117335 6.227000 8.727482 5.896937 9.087718 10.065528 8.047760 9.991753 10.865565 4.593744 6.560545 3.457029 4.834074 2.169588 4.004184 2.603736 4.050381 6.301979 1.097256 4.933770 8.228134 9.743896 10.724272 10.004584 8.593223 8.243371 10.563158 9.546915 10.492236 11.912420 6.596594 2.319635 3.609530 4.941583 4.599912 6.930449 6.777688 6.634221 0.000000 10.472721 4.995322 7.923600 5.226006 8.268511 9.262145 7.026290 9.373472 10.238306 4.164139 5.553594 2.850319 4.828929 2.150837 4.443309 3.227105 2.933769 6.295292 1.100278 5.669580 7.426807 8.770078 9.776706 9.236328 7.402550 7.236206 9.932781 9.112958 10.033367 11.264733 6.098562 3.451293 2.441507 3.964770 3.185988 6.660534 6.913679 6.752324 1.766348 0.000000 10.688176 5.646325 8.086537 5.236010 8.699487 9.296727 7.244694 9.718439 10.242003 4.189683 5.876800 2.860778 4.857440 2.155651 4.453858 3.226907 2.931161 6.334688 1.099118 5.671724 7.988901 9.325369 9.924929 9.079335 7.809387 7.229241 10.423360 9.344090 9.906034 11.226449 5.922882 3.439520 2.228138 3.634181 3.700566 6.829578 6.687096 6.933809 1.766575 1.774640 0.000000 8.137222 6.782610 6.973489 5.156470 7.084798 8.116704 7.358972 7.076287 8.081854 4.156961 6.326630 4.844003 2.826533 4.470812 2.155400 3.260286 6.307568 2.859797 5.708471 1.098801 6.413084 8.113047 9.087845 8.256110 8.254835 7.782469 7.568401 6.151037 7.329320 9.089460 5.045490 3.498324 6.865246 6.623112 6.867046 3.945412 2.809659 2.568175 5.701355 6.478224 6.249868 0.000000 8.059718 6.341887 6.954953 5.259234 6.732587 8.254363 7.283091 6.802560 8.274369 4.207469 6.142743 4.853832 2.884654 4.427441 2.153067 3.199396 6.324685 2.967258 5.630115 1.099459 5.873675 7.644285 9.100103 8.593805 8.005883 7.917855 7.086650 6.010780 7.698926 9.334528 5.386042 3.394276 6.923688 6.846938 6.630220 3.842663 3.494864 2.276685 5.589690 6.158051 6.424197 1.774478 0.000000 9.442686 7.092655 8.038151 5.875458 8.060563 9.323198 8.180260 8.255419 9.460441 4.593735 6.921475 4.837817 3.451165 4.004728 2.168552 2.607543 6.305188 4.028648 4.934305 1.097678 7.222767 8.994157 10.215938 9.488997 8.967539 8.647116 8.661935 7.440712 8.809869 10.513427 6.047419 2.325609 6.660542 6.872854 6.824644 5.047218 4.303487 3.683982 4.640823 5.666399 5.630277 1.765585 1.765610 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6257954 0.1796821 0.1493936</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-9.94457 -9.94390 -9.93331 -9.93177 -9.92978 -9.92914 -9.90164 -9.89808 -9.89798 -9.89635 -9.88861 -9.88359 -9.88323 -9.87885 -9.86773 -0.97145 -0.95283 -0.85566 -0.84346 -0.77671 -0.72388 -0.70916 -0.69731 -0.67158 -0.65751 -0.64045 -0.60757 -0.60003 -0.59185 -0.57151 -0.55030 -0.51706 -0.51346 -0.48713 -0.46718 -0.45853 -0.44024 -0.43628 -0.43128 -0.42291 -0.41341 -0.39848 -0.39277 -0.38913 -0.37886 -0.37184 -0.36399 -0.36245 -0.35806 -0.35726 -0.35376 -0.34828 -0.34518 -0.34298 -0.33765 -0.33146 -0.32705 -0.32259 -0.31699 -0.31147 -0.29195 -0.28512 -0.28238 -0.25803 -0.23860 -0.21362 -0.20359 -0.19392 -0.19233 -0.18986</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.03398 -0.01716 -0.00854 0.05158 0.06223 0.06951 0.08599 0.09064 0.09528 0.10112 0.10347 0.10798 0.10903 0.11302 0.12064 0.12399 0.13195 0.13777 0.14333 0.14397 0.14712 0.15084 0.15712 0.16040 0.16175 0.16567 0.17047 0.17514 0.17585 0.17980 0.18359 0.19332 0.19583 0.19948 0.20420 0.20650 0.20967 0.21663 0.22546 0.23030 0.23516 0.24388 0.25040 0.25524 0.26677 0.27406 0.27696 0.28644 0.29357 0.29820 0.30558 0.30613 0.30997 0.31989 0.32238 0.32593 0.32934 0.33374 0.34597 0.35060 0.36030 0.36646 0.37256 0.38127 0.38419 0.39904 0.40352 0.40557 0.41209 0.41743 0.42520 0.42870 0.43528 0.43991 0.44449 0.45794 0.46516 0.46557 0.46855 0.47851 0.49305 0.49764 0.50811 0.51583 0.52241 0.53479 0.55192 0.56773 0.59477 0.59999 0.62283 0.63762 0.64822 0.66650 0.68147 0.70165 0.73997 0.74572 0.75508 0.78652 0.79524 0.81227 0.81312 0.82267 0.84788 0.86989 0.87236 0.88424 0.89558 0.90418 0.91384 0.93158 0.94015 0.94733 0.95412 0.98397 0.98735 1.00484 1.01220 1.01785 1.04107 1.04857 1.05933 1.08172 1.08412 1.08772 1.09657 1.11037 1.12742 1.13290 1.14033 1.14807 1.15991 1.16238 1.17537 1.18819 1.20472 1.20910 1.22473 1.23110 1.24459 1.27234 1.29313 1.33854 1.37331 1.38997 1.40215 1.40975 1.47136 1.53018 1.55486 1.71165 1.74285 22.33225 22.44173 22.50391 22.54754 22.58015 22.58643 22.62540 22.63172 22.63504 22.64532 22.65909 22.67273 22.67555 22.73617 22.75130 22.86932 31.51167 31.53354 41.53086 41.57930</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">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   C  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|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="248">1.13234 0.85941 0.94593 0.88304 1.12162 1.31291 0.99890 0.33534 0.45708 0.18592 1.13242 0.85925 0.96971 0.83955 1.30642 1.08624 1.02515 0.39587 0.23803 0.34979 1.15953 0.83076 0.83767 0.78119 1.04144 1.03461 0.89667 0.26527 0.23691 0.05330 1.15917 0.83108 0.82024 0.76944 0.96756 1.00141 1.14171 0.14215 0.17123 0.46371 1.17433 0.81418 0.73288 0.62456 0.94407 0.90426 0.78741 0.19638 0.11465 0.05650 1.17434 0.81419 0.73431 0.61193 0.83807 0.89495 0.89921 0.11862 0.09828 0.15677 1.17432 0.81407 0.73004 0.68243 0.87746 0.85214 0.91436 0.13416 0.12127 0.17610 1.17438 0.81414 0.74676 0.60545 0.81021 0.89212 0.89828 0.11753 0.11652 0.15484 1.17438 0.81415 0.74614 0.60204 0.96811 0.90984 0.72247 0.20770 0.12835 0.05094 1.17433 0.81382 0.75372 0.37142 0.80506 0.91556 0.86537 -0.04773 0.06731 0.07775 1.17450 0.81397 0.79072 0.26693 0.89913 0.84499 0.75775 0.09537 0.07589 0.14683 1.17434 0.81379 0.75366 0.40656 0.91110 0.86127 0.83125 -0.04471 0.05139 0.06777 1.17431 0.81384 0.74918 0.40847 0.91295 0.86578 0.83434 -0.06358 0.07904 0.08442 1.17435 0.81389 0.75517 0.37615 0.90660 0.86365 0.83332 -0.23144 0.02042 0.07508 1.17434 0.81390 0.75462 0.37165 0.91724 0.86285 0.82685 -0.26664 0.01110 0.09821 1.17434 0.81391 0.74998 0.55441 0.92689 0.87155 0.83884 0.26900 0.29329 0.27433 1.17413 0.81425 0.71921 0.73989 0.93966 0.91023 0.90891 0.23716 0.21848 0.20829 1.17413 0.81423 0.71868 0.74203 0.91915 0.91275 0.92245 0.21494 0.21723 0.24148 1.17416 0.81426 0.72347 0.72546 0.90739 0.91610 0.92631 0.22796 0.21199 0.23843 1.17416 0.81427 0.72338 0.72623 0.92980 0.90938 0.91049 0.27004 0.19400 0.20402 0.51104 0.25966 0.51097 0.27279 0.51174 0.28334 0.51251 0.27636 0.50738 0.26305 0.50901 0.26246 0.51474 0.26516 0.51606 0.28775 0.51558 0.29061 0.51523 0.26808 0.48883 0.18588 0.52193 0.23626 0.51759 0.24489 0.51175 0.26382 0.50063 0.20673 0.51303 0.23359 0.51166 0.24789 0.51302 0.24589 0.51576 0.25070 0.51084 0.25258 0.51218 0.25965 0.51255 0.26119 0.51191 0.25871 0.51513 0.24710</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1259 2.2745 1.4898</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7219</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.6058 -126.9973 -115.3958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0820 8.7465 -1.6791</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7272 -6.6643 4.9372 -3.0820 8.7465 -1.6791</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.1190 63.4857 -34.0682 -14.3525 -26.5626 26.3611 14.1288 12.2752 0.1212 24.7848</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7155.8935 -1768.5048 -988.2897 -649.3785 331.4529 -521.5858 412.8369 48.6323 388.3097 -1473.0487 -1323.3948 -454.9838 180.9713 47.4774 -184.2574</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="4.549535"
                                 y3="2.094574"
                                 z3="-0.396794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.436321"
                                 y3="-2.888438"
                                 z3="0.102153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.810678"
                                 y3="-0.094658"
                                 z3="0.382946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.143076"
                                 y3="-0.560495"
                                 z3="0.402927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.19467"
                                 y3="0.119118"
                                 z3="-1.04218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.885423"
                                 y3="0.396058"
                                 z3="1.290093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.383069"
                                 y3="-1.490068"
                                 z3="0.645939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.485739"
                                 y3="1.607648"
                                 z3="-1.289624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.160237"
                                 y3="1.882413"
                                 z3="1.007014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.271839"
                                 y3="-0.411965"
                                 z3="0.207686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.884013"
                                 y3="-1.728003"
                                 z3="0.33734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.186629"
                                 y3="-1.178772"
                                 z3="0.985985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.706022"
                                 y3="0.551363"
                                 z3="-0.752653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.580857"
                                 y3="-1.011429"
                                 z3="0.740709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.100362"
                                 y3="0.732169"
                                 z3="-0.959146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.006263"
                                 y3="-0.0659"
                                 z3="-0.219872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.693265"
                                 y3="-2.122464"
                                 z3="2.06429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.674842"
                                 y3="1.346425"
                                 z3="-1.538357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.618549"
                                 y3="-1.817415"
                                 z3="1.505103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.641355"
                                 y3="1.737916"
                                 z3="-1.964406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.365401"
                                 y3="-0.216292"
                                 z3="-1.692454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.098539"
                                 y3="-0.482012"
                                 z3="-1.302418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.830016"
                                 y3="-0.182558"
                                 z3="1.152552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.554243"
                                 y3="0.273713"
                                 z3="2.338428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.961091"
                                 y3="-2.244654"
                                 z3="0.070633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.53296"
                                 y3="-1.71658"
                                 z3="1.719239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.859316"
                                 y3="1.774605"
                                 z3="-2.312957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.560192"
                                 y3="2.20364"
                                 z3="-1.131063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.251768"
                                 y3="2.480286"
                                 z3="1.238834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.008037"
                                 y3="2.250834"
                                 z3="1.607319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.752319"
                                 y3="0.272282"
                                 z3="0.482816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.082254"
                                 y3="0.059796"
                                 z3="-0.394688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.457494"
                                 y3="-2.285631"
                                 z3="2.841883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.78584"
                                 y3="-1.721865"
                                 z3="2.551667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.410818"
                                 y3="-3.100932"
                                 z3="1.633564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.095243"
                                 y3="0.679326"
                                 z3="-1.968679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.146684"
                                 y3="2.085517"
                                 z3="-0.901236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.136056"
                                 y3="1.907297"
                                 z3="-2.365833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.632763"
                                 y3="-1.616181"
                                 z3="1.119902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.433962"
                                 y3="-2.904527"
                                 z3="1.422729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.618086"
                                 y3="-1.571873"
                                 z3="2.585027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.303056"
                                 y3="2.76815"
                                 z3="-1.743978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.319808"
                                 y3="1.50414"
                                 z3="-2.997721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.744579"
                                 y3="1.741141"
                                 z3="-1.955821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O2/c1-11-9-12(2)14(4)16(13(11)3)17-15(19)10-18-5-7-20-8-6-18/h9,17H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,5,6,8,9,16,7,14,15,12,13,11,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:44OO1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4;s2s4s7;s10;s10;s12;s13;s14s15;s12;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s16;s17;s17;s17;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="990">0.000000 6.480578 0.000000 2.902474 3.677176 0.000000 5.206325 2.365539 2.708044 0.000000 2.480848 4.238323 1.491354 3.444188 0.000000 2.484269 4.908708 1.489561 3.963233 2.448128 0.000000 4.316310 2.457838 1.482965 2.437360 2.469398 2.495891 0.000000 1.471701 5.608100 2.480130 4.328852 1.536773 2.877957 3.815512 0.000000 1.472156 6.119424 2.473778 4.740285 2.870666 1.537826 3.829142 2.409355 0.000000 6.366831 3.010294 4.098579 1.436025 4.668396 5.331215 3.835717 5.381015 5.950676 0.000000 5.346691 1.265840 2.526249 1.384327 3.264057 3.798399 1.548875 4.532390 4.921099 2.529123 0.000000 7.615955 3.253304 5.148984 2.479869 5.895451 6.280317 4.592893 6.717014 7.046559 1.424985 3.186100 0.000000 6.452917 4.141565 4.701863 2.447603 4.928229 5.954930 4.779557 5.325266 6.267465 1.427853 3.618269 2.499441 0.000000 8.777497 4.479803 6.466853 3.766314 7.096802 7.617623 5.983852 7.805036 8.268602 2.444388 4.539961 1.425495 2.861372 0.000000 7.790591 5.171391 6.117618 3.747815 6.325358 7.346648 6.130469 6.652248 7.609543 2.452353 4.858865 2.875785 1.421096 2.482039 0.000000 8.826134 5.273232 6.843604 4.224870 7.250094 8.048112 6.603139 7.750821 8.484863 2.789201 5.194985 2.450233 2.440487 1.413404 1.415662 0.000000 7.925459 2.995302 5.217702 2.927802 6.210214 6.169610 4.362125 7.210031 7.170799 2.559372 3.127350 1.515488 3.883899 2.559154 4.389762 3.846662 0.000000 5.399723 4.675471 4.232845 2.841464 4.089694 5.449710 4.708255 4.176187 5.490372 2.548922 3.924331 3.877424 1.520785 4.381614 2.568256 3.851160 5.103865 0.000000 10.147642 5.354164 7.708472 5.046555 8.443056 8.789950 7.061725 9.231524 9.539596 3.854743 5.625820 2.567408 4.380797 1.520104 3.857175 2.533424 2.993832 5.901301 0.000000 8.347173 6.503942 7.106133 5.020845 7.085354 8.309316 7.316247 7.160151 8.349555 3.867115 6.147323 4.396374 2.573280 3.857487 1.521430 2.535806 5.909989 3.022414 5.062882 0.000000 3.433552 3.752643 2.126113 3.073731 1.105913 3.403091 2.662875 2.178116 3.861752 4.108325 2.932549 5.368554 4.248412 6.473833 5.595702 6.541347 5.849734 3.421828 7.846242 6.322500 0.000000 2.768095 4.601689 2.156172 4.308136 1.116271 2.745457 2.784800 2.177698 3.305721 5.579093 3.817653 6.724997 5.921405 7.964155 7.308641 8.187360 6.897158 5.117032 9.254895 8.079125 1.796247 0.000000 2.768479 5.265898 2.162809 4.761531 2.753582 1.116230 2.820247 3.313026 2.175750 6.178838 4.315543 7.088970 6.847499 8.461645 8.257535 8.942986 6.866418 6.315239 9.595438 9.228639 3.764244 2.579071 0.000000 3.433304 4.972079 2.124263 4.009754 3.403190 1.106189 2.710552 3.866114 2.174352 5.319895 3.891189 6.074243 6.107558 7.423877 7.440964 7.988836 5.775219 5.836552 8.477132 8.510870 4.231012 3.758076 1.800578 0.000000 4.644410 2.605746 2.177762 3.299699 2.623039 3.052021 1.111075 4.118954 4.398573 4.614675 2.156922 5.336009 5.502495 6.690809 6.831041 7.305846 5.064842 5.357677 7.726006 7.974618 2.752739 2.507182 2.985912 3.440479 0.000000 4.803027 2.895533 2.119773 2.963233 3.381285 2.544909 1.107134 4.583834 4.013483 4.296895 2.151465 4.806393 5.405810 6.231654 6.701077 7.017573 4.259669 5.503083 7.155424 7.976525 3.730763 3.620166 2.819721 2.321138 1.783272 0.000000 2.061666 6.268463 3.444079 5.161313 2.190266 3.857855 4.646769 1.102110 3.335324 6.120742 5.305164 7.493924 5.907949 8.511348 7.166351 8.344807 8.073326 4.619733 9.967667 7.508855 2.565244 2.484097 4.096645 4.897053 4.758440 5.496017 0.000000 2.123330 5.653398 2.763538 3.979449 2.180755 3.299331 4.102754 1.112198 2.689741 4.828882 4.519248 6.201202 4.590621 7.180020 5.851209 7.007098 6.856920 3.371372 8.640172 6.274596 2.491822 3.099774 4.007610 4.092691 4.625161 4.846967 1.807946 0.000000 2.123265 6.167819 2.749080 4.428211 3.283504 2.179026 4.107295 2.685021 1.111985 5.467303 4.912093 6.559634 5.680356 7.689276 6.945256 7.828787 6.805882 4.941325 8.971233 7.637212 4.080396 3.993769 3.096620 2.483861 4.875884 4.284993 3.671828 2.484194 0.000000 2.061822 7.041181 3.439303 5.746475 3.853876 2.191139 4.670017 3.335170 1.102209 6.963212 5.869546 7.994465 7.316848 9.228352 8.639399 9.484909 8.015111 6.558075 10.451423 9.371888 4.894767 4.094167 2.481915 2.560673 5.173085 4.677490 4.112775 3.673269 1.809119 0.000000 4.302710 3.199204 2.093194 1.034928 2.883427 3.237801 2.406622 3.520842 3.805419 2.154323 2.009887 3.316044 2.765449 4.526681 4.139312 4.822058 3.770510 2.697353 5.853044 5.238449 2.751824 3.866937 4.157287 3.360666 3.373949 2.941937 4.441481 3.098896 3.419663 4.826004 0.000000 9.844374 6.276433 7.932651 5.322126 8.302424 9.130761 7.695195 8.752557 9.524198 3.886473 6.271238 3.438743 3.430557 2.165835 2.167625 1.097322 4.721660 4.731667 2.710747 2.712248 7.564918 9.241455 10.035227 9.061168 8.379881 8.100351 9.304408 7.971531 8.830803 10.517731 5.904016 0.000000 8.875454 4.030342 6.212920 3.960753 7.267443 7.059185 5.374582 8.218819 8.033287 3.443167 4.212998 2.177812 4.640467 2.701938 4.895735 4.086592 1.102416 5.962901 2.583867 6.378940 6.935610 7.963029 7.770750 6.553220 6.086260 5.146725 9.108237 7.817610 7.607851 8.822574 4.734027 4.781819 0.000000 7.191999 2.975683 4.504009 2.613188 5.670046 5.281843 3.705066 6.639846 6.311929 2.728788 2.773390 2.169913 4.114952 3.405351 4.868789 4.560129 1.105186 5.114198 3.974177 6.365451 5.496329 6.344159 5.988725 4.781644 4.524194 3.421607 7.580722 6.337825 5.973599 7.088240 3.259249 5.505861 1.787871 0.000000 8.163421 2.408795 5.331300 3.222247 6.224054 6.355869 4.238379 7.395405 7.500863 3.046800 2.971763 2.171622 4.372692 3.142019 4.926395 4.402610 1.105758 5.511962 3.457377 6.429240 5.800291 6.769914 6.906250 6.044575 4.721181 4.180568 8.192692 7.179872 7.283235 8.357259 4.169167 5.251995 1.794514 1.770688 0.000000 4.930970 4.139278 3.674613 2.676557 3.283090 5.006525 4.095930 3.580274 5.179416 2.792202 3.425655 4.170072 2.177074 4.869615 3.351692 4.520624 5.226244 1.105997 6.365588 3.883658 2.456023 4.221254 5.736114 5.538987 4.574006 5.028277 3.935277 3.016804 4.847189 6.276380 2.570459 5.446810 6.200721 5.193800 5.434586 0.000000 4.723242 5.107535 3.892079 2.964149 3.879592 4.890202 4.645235 3.684250 4.715107 2.955181 4.139969 4.287022 2.192543 4.907199 3.249480 4.470929 5.375254 1.109564 6.404758 3.669317 3.497845 4.977456 5.842067 5.241652 5.417857 5.338850 4.258833 2.719182 4.035494 5.735096 2.451862 5.359104 6.201429 5.179500 5.909526 1.781948 0.000000 6.019812 5.618043 5.209638 3.923291 4.868760 6.392565 5.744310 4.754892 6.279127 3.467047 4.960164 4.675704 2.183065 4.913921 2.686669 4.091057 6.014603 1.100914 6.401983 2.542904 4.150093 5.851549 7.234677 6.840875 6.321525 6.578904 4.997413 3.908289 5.707446 7.324878 3.788672 4.782380 6.815215 6.121706 6.415063 1.783744 1.776420 0.000000 10.943001 6.283967 8.611030 5.915138 9.252537 9.730053 8.030822 9.967245 10.399796 4.615185 6.564547 3.476364 4.860453 2.172517 4.031160 2.616078 4.082626 6.358015 1.103407 4.972789 8.593001 10.092186 10.560592 9.458203 8.680453 8.188304 10.648076 9.315707 9.784175 11.332167 6.688905 2.325068 3.673652 5.055076 4.504793 6.900633 6.919873 6.692207 0.000000 10.440541 5.046170 7.839727 5.242496 8.568211 8.951180 7.005427 9.509902 9.846211 4.205736 5.553660 2.866965 4.910918 2.185580 4.547239 3.307396 2.921411 6.400751 1.105745 5.801137 7.947472 9.278932 9.659369 8.645874 7.546549 7.073693 10.228787 9.029586 9.386185 10.759329 6.154109 3.537018 2.510669 3.997748 3.036845 6.697712 6.977257 6.955792 1.785683 0.000000 10.314037 5.783168 7.887829 5.334146 8.778111 8.823789 7.265185 9.528601 9.564578 4.265501 5.945550 2.936571 4.912061 2.188938 4.491465 3.241872 3.021406 6.408426 1.107487 5.710170 8.300815 9.606225 9.656542 8.381763 8.013659 7.204719 10.346763 8.921406 8.953592 10.403424 6.054869 3.428775 2.289887 3.835325 3.678297 6.929618 6.747145 6.981416 1.782730 1.777866 0.000000 7.995736 7.027669 7.077939 5.250230 7.051974 8.155160 7.495075 6.902242 8.003327 4.248290 6.486819 4.927200 2.906439 4.531673 2.191407 3.293819 6.404095 2.995178 5.771868 1.106534 6.406322 8.095810 9.123784 8.361268 8.225604 8.134234 7.253306 5.922163 7.207340 8.976251 5.256809 3.510173 6.876468 6.704415 7.030966 3.995262 3.337498 2.413227 5.731641 6.594410 6.269401 0.000000 8.309031 6.558390 7.181082 5.274343 6.941243 8.457455 7.400294 7.017391 8.493061 4.259139 6.264303 4.934777 2.924452 4.513545 2.190864 3.263847 6.435981 3.024973 5.744117 1.107151 6.081547 7.864523 9.299965 8.788687 7.932083 8.177875 7.216778 6.208713 7.879522 9.545520 5.496711 3.459498 7.014765 6.901001 6.804391 3.660850 3.847333 2.308808 5.660476 6.341771 6.504956 1.780414 0.000000 9.430590 7.246377 8.119230 5.894946 8.154591 9.317839 8.247013 8.258315 9.385845 4.623477 6.998184 4.870648 3.477932 4.025191 2.171367 2.612284 6.356040 4.110089 4.965601 1.103261 7.379208 9.141666 10.248681 9.458560 8.909007 8.855758 8.611368 7.365718 8.642552 10.395637 6.190346 2.319069 6.668104 6.926866 6.887910 4.954946 4.729840 3.635540 4.639025 5.752679 5.622398 1.782586 1.780925 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5725124 0.1851112 0.1532787</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= 242 242 242 243 243 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14196 NPrTT= 71368 LenC2= 12543 LenP2D= 39544.</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= 248 RedAO= T EigKep= 3.12D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44.</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">-882.462579764712</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.480720186856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018140422144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.727421661072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246701474215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.021247777358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.706173883714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.813314431192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.792066653834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.877174161137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063859729945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879480645989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002306484852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879552309291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071663302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879586144122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033834831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879423116775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000163027346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879423282728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879423453643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879423719787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879423739438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879423740782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879423740916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.879423740912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-882.879423741</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">8.791554109553e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.264121444017e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.898365722560e+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=484604252.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206126 IEndB=      206126 NGot=   939524096 MDV=   462638845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638845 LenY=   462576900</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=  30876 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">4.95498060e-02 8.94851725e-01 5.86144336e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016657092 0.003126601 -0.009056450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020921486 -0.060366141 -0.028551927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011617449 -0.010407072 0.006894023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003754849 0.004504715 -0.006199714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012113928 0.005032327 -0.001600573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006901659 0.008731132 0.003351608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001611684 0.007617285 0.002219588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002370771 -0.005865647 -0.009554616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009802494 -0.000524435 0.006866922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006287255 0.000245245 0.003910483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017944145 0.049309789 0.029797820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000575551 -0.000110729 0.000273152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001891245 -0.003778918 0.002211019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003658894 -0.001734679 -0.001020684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006245101 0.001337512 -0.001458569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126248 0.001075904 -0.000636340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004006168 -0.011699312 0.004472720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007416535 0.003989953 -0.006489810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005316135 -0.007574424 0.003376821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002050317 0.006641468 -0.005701181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002644732 0.001566149 0.001561128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002758753 -0.000764513 0.003035823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001104795 -0.002391333 -0.002845350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000308064 -0.000131100 -0.002280236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000951677 0.001907659 -0.003271818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041711 0.003709833 -0.003230140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007315786 -0.002317695 -0.001338201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006880995 0.000048441 -0.000514245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004322246 0.001574893 0.004961525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003243796 0.000742141 0.006820828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006630189 -0.004956164 -0.001070592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004786988 0.000430687 -0.001253285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005113303 -0.000533489 0.001130954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004550093 0.002382361 0.002141588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035128 0.000610900 0.001738380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002665662 -0.001863637 0.002680156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001939825 0.006827626 0.001986826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002562515 0.002290580 -0.001931761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002700076 0.002693168 -0.002549981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000397230 -0.004603775 0.000950423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001078821 -0.001831545 0.005012586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001856743 0.005287276 -0.000298022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002209717 0.001763450 -0.005286246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003607790 -0.001992487 0.000745366</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060366141</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009222780</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">-882.894466254656</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894483206570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016951914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894483149483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894483248692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894483254752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894483256405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894483256456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894483256474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-882.894483256</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">8.784506100855e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.250949456577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.892094125997e+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=484604252.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206126 IEndB=      206126 NGot=   939524096 MDV=   462638845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638845 LenY=   462576900</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=  30876 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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-18.770393 -18.727725 -14.021343 -14.019881 -9.994846 -9.951905 -9.951786 -9.938814 -9.937938 -9.937014 -9.934376 -9.906818 -9.904682 -9.903443 -9.902298 -9.895030 -9.888803 -9.888269 -9.883924 -9.873688 -0.944654 -0.939782 -0.862821 -0.843555 -0.771370 -0.717784 -0.713270 -0.699204 -0.674164 -0.654268 -0.637644 -0.612288 -0.601444 -0.595460 -0.572239 -0.552211 -0.521535 -0.509490 -0.484739 -0.470370 -0.461257 -0.442200 -0.434930 -0.432859 -0.427075 -0.412297 -0.398620 -0.391307 -0.386382 -0.378437 -0.369905 -0.368887 -0.364933 -0.360355 -0.357712 -0.352535 -0.345286 -0.344158 -0.342195 -0.334490 -0.332265 -0.329823 -0.324263 -0.319919 -0.311497 -0.292530 -0.285128 -0.282180 -0.269011 -0.236948 -0.219428 -0.205328 -0.194931 -0.193653 -0.185322 -0.036951 -0.020981 -0.005987 0.039361 0.048865 0.068526 0.084607 0.088049 0.091504 0.093829 0.100409 0.102877 0.107220 0.109948 0.115512 0.119172 0.129553 0.138683 0.143488 0.143713 0.146714 0.148366 0.152646 0.153707 0.157178 0.161319 0.161586 0.169218 0.173315 0.175329 0.180180 0.184024 0.186480 0.194300 0.196450 0.200872 0.207230 0.213940 0.221530 0.223106 0.227274 0.236323 0.247767 0.255379 0.265233 0.271589 0.280936 0.286508 0.292062 0.293309 0.296435 0.301609 0.303444 0.310585 0.313722 0.317034 0.327076 0.331454 0.332584 0.340595 0.352282 0.354626 0.367305 0.373502 0.374956 0.388309 0.395607 0.398402 0.400952 0.408764 0.423501 0.424154 0.430172 0.436682 0.440081 0.446820 0.455587 0.462940 0.467728 0.468403 0.472566 0.487608 0.497984 0.512814 0.518058 0.527769 0.547959 0.561944 0.578212 0.599774 0.612123 0.634141 0.649704 0.653819 0.675243 0.702231 0.721681 0.728505 0.744984 0.785687 0.789123 0.810113 0.822788 0.838420 0.851673 0.863736 0.878174 0.881720 0.896666 0.898381 0.903289 0.912052 0.922753 0.944656 0.953606 0.964665 0.992194 1.003439 1.012895 1.020673 1.042368 1.053267 1.062136 1.068512 1.080332 1.087515 1.099193 1.106151 1.121210 1.128400 1.136147 1.141773 1.150093 1.158367 1.167803 1.189916 1.197688 1.211820 1.213633 1.217354 1.247743 1.266943 1.295687 1.328598 1.352056 1.386095 1.386767 1.401709 1.475042 1.500762 1.535714 1.704475 1.732588 22.328368 22.433489 22.474235 22.540757 22.575849 22.584520 22.615855 22.622230 22.631763 22.640668 22.647104 22.660840 22.665055 22.720862 22.739022 22.850577 31.509375 31.537534 41.514961 41.580179</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.118240 29.117286 22.044353 22.049626 15.957422 15.958401 15.958423 15.957607 15.956158 15.957280 15.955126 15.954678 15.955337 15.954727 15.955277 15.955547 15.955851 15.953726 15.955830 15.955276 2.375026 2.458479 1.926868 2.005374 1.544112 1.464565 1.500053 1.579920 1.608808 1.416318 1.356368 1.638439 1.543724 1.595121 1.519192 1.536687 1.381275 1.473803 1.565130 1.288000 1.322389 1.308285 1.302656 1.144684 1.131184 1.199146 1.449085 1.454813 1.043120 1.372095 1.099593 1.216071 1.117799 1.242347 0.989959 1.423892 1.388451 1.118964 1.316320 1.635495 1.370845 1.162043 1.396638 1.227813 1.452445 1.430064 1.395293 1.297320 2.047961 1.696422 2.157867 2.079750 1.693493 1.243381 1.894189 1.734742 1.463297 1.854870 1.985088 1.163846 1.204723 1.326651 1.259890 1.248529 1.238767 1.498817 1.218943 1.155237 1.328691 1.489055 1.172892 1.134997 1.151471 1.160690 1.370075 1.009458 1.449410 1.245784 1.277954 1.532136 1.231053 1.065070 1.106106 1.357287 1.371736 1.168540 1.330294 1.223104 1.290644 1.339784 1.301123 1.470010 1.328847 1.548979 1.357005 1.393617 1.617859 1.329999 1.303937 1.433306 1.548853 1.536745 1.871986 1.828241 1.656900 1.524164 1.466319 1.626092 1.638639 1.843481 1.548677 1.587852 1.646064 1.408949 2.068859 2.166789 2.053066 1.986388 2.221094 1.977816 1.922541 2.090282 2.406560 2.024610 2.420238 2.264629 1.973802 2.063745 1.915978 2.159104 2.125578 1.969040 1.777951 1.813658 1.923354 1.934655 1.768067 2.132664 2.174330 2.528043 2.134678 1.693877 2.269687 1.985431 1.809167 3.167876 2.608586 2.275594 3.110432 2.210736 2.354664 2.517291 2.277928 2.281243 2.340000 2.196965 2.678063 2.538161 2.715726 2.782107 2.830770 2.859659 2.758407 2.793026 2.815660 2.970360 2.935694 2.887366 2.821531 2.971900 2.885096 2.890747 2.790633 3.011283 2.786085 2.674871 2.808778 2.651343 2.828017 2.659026 2.670810 2.714370 2.721521 2.751329 2.808055 2.695951 2.786655 2.721359 2.720434 2.629655 2.785202 2.680039 2.684855 2.844262 2.928221 2.977887 2.780202 2.829603 2.707872 2.926852 2.749727 2.727825 2.969701 3.350388 3.580749 3.802895 5.180107 5.177110 57.412729 57.406583 57.404362 57.411880 57.376351 57.416333 57.410027 57.388058 57.394220 57.391239 57.402784 57.389383 57.393045 57.396245 57.394178 57.389331 80.073155 80.072019 105.846933 105.843758</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.784506100855D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8915.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T18:08:12.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.232504 -0.202424 -0.137353 -0.467695 -0.349212 -0.340655 -0.476332 -0.330216 -0.324107 0.203383 0.133907 0.173569 0.141257 0.412797 0.435891 -0.766532 -0.870188 -0.877068 -0.865531 -0.855767 0.229300 0.216249 0.204922 0.211127 0.229574 0.228538 0.220099 0.196186 0.193814 0.216684 0.325294 0.241803 0.237515 0.224423 0.292643 0.253374 0.240447 0.241084 0.233542 0.236577 0.228178 0.226258 0.229374 0.237776</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="70">-9.95191 -9.95179 -9.93881 -9.93794 -9.93701 -9.93438 -9.90682 -9.90468 -9.90344 -9.90230 -9.89503 -9.88880 -9.88827 -9.88392 -9.87369 -0.94465 -0.93978 -0.86282 -0.84355 -0.77137 -0.71778 -0.71327 -0.69920 -0.67416 -0.65427 -0.63764 -0.61229 -0.60144 -0.59546 -0.57224 -0.55221 -0.52153 -0.50949 -0.48474 -0.47037 -0.46126 -0.44220 -0.43493 -0.43286 -0.42708 -0.41230 -0.39862 -0.39131 -0.38638 -0.37844 -0.36990 -0.36889 -0.36493 -0.36036 -0.35771 -0.35254 -0.34529 -0.34416 -0.34219 -0.33449 -0.33227 -0.32982 -0.32426 -0.31992 -0.31150 -0.29253 -0.28513 -0.28218 -0.26901 -0.23695 -0.21943 -0.20533 -0.19493 -0.19365 -0.18532</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.03695 -0.02098 -0.00599 0.03936 0.04887 0.06853 0.08461 0.08805 0.09150 0.09383 0.10041 0.10288 0.10722 0.10995 0.11551 0.11917 0.12955 0.13868 0.14349 0.14371 0.14671 0.14837 0.15265 0.15371 0.15718 0.16132 0.16159 0.16922 0.17332 0.17533 0.18018 0.18402 0.18648 0.19430 0.19645 0.20087 0.20723 0.21394 0.22153 0.22311 0.22727 0.23632 0.24777 0.25538 0.26523 0.27159 0.28094 0.28651 0.29206 0.29331 0.29644 0.30161 0.30344 0.31059 0.31372 0.31703 0.32708 0.33145 0.33258 0.34060 0.35228 0.35463 0.36731 0.37350 0.37496 0.38831 0.39561 0.39840 0.40095 0.40876 0.42350 0.42415 0.43017 0.43668 0.44008 0.44682 0.45559 0.46294 0.46773 0.46840 0.47257 0.48761 0.49798 0.51281 0.51806 0.52777 0.54796 0.56194 0.57821 0.59977 0.61212 0.63414 0.64970 0.65382 0.67524 0.70223 0.72168 0.72850 0.74498 0.78569 0.78912 0.81011 0.82279 0.83842 0.85167 0.86374 0.87817 0.88172 0.89667 0.89838 0.90329 0.91205 0.92275 0.94466 0.95361 0.96466 0.99219 1.00344 1.01289 1.02067 1.04237 1.05327 1.06214 1.06851 1.08033 1.08752 1.09919 1.10615 1.12121 1.12840 1.13615 1.14177 1.15009 1.15837 1.16780 1.18992 1.19769 1.21182 1.21363 1.21735 1.24774 1.26694 1.29569 1.32860 1.35206 1.38610 1.38677 1.40171 1.47504 1.50076 1.53571 1.70447 1.73259 22.32837 22.43349 22.47423 22.54076 22.57585 22.58452 22.61586 22.62223 22.63176 22.64067 22.64710 22.66084 22.66506 22.72086 22.73902 22.85058 31.50937 31.53753 41.51496 41.58018</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">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   C  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|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13243 0.85934 0.95051 0.90197 1.13962 1.30942 0.95090 0.36249 0.47271 0.16332 1.13251 0.85919 0.97222 0.86169 1.28334 1.06638 1.03062 0.40526 0.25109 0.37775 1.15940 0.83092 0.82692 0.75702 1.09454 0.99982 0.91402 0.32164 0.19624 0.06157 1.15914 0.83109 0.81909 0.76232 0.97468 1.00006 1.14517 0.14408 0.14674 0.48829 1.17433 0.81418 0.73336 0.61731 0.93884 0.89922 0.79811 0.19484 0.09481 0.07968 1.17433 0.81421 0.73491 0.61116 0.86365 0.88780 0.88231 0.14607 0.07732 0.15219 1.17431 0.81410 0.73134 0.66916 0.88530 0.81271 0.94961 0.13182 0.06795 0.21897 1.17440 0.81414 0.74464 0.61635 0.83673 0.87939 0.87201 0.13546 0.09777 0.14936 1.17441 0.81415 0.74410 0.61292 0.95472 0.89871 0.73392 0.19926 0.11358 0.07025 1.17434 0.81385 0.75399 0.37505 0.80016 0.89399 0.88376 -0.04955 0.08475 0.06189 1.17456 0.81409 0.78995 0.26862 0.89327 0.84400 0.73882 0.09416 0.07889 0.16639 1.17438 0.81382 0.75232 0.43336 0.91060 0.83417 0.83674 -0.05462 0.10364 0.03062 1.17436 0.81387 0.74784 0.43994 0.90801 0.84773 0.83393 -0.05734 0.08028 0.05945 1.17440 0.81393 0.75401 0.40528 0.90356 0.83635 0.83968 -0.24786 0.06144 0.06156 1.17439 0.81394 0.75291 0.40816 0.91189 0.83630 0.83368 -0.25697 0.05992 0.07662 1.17438 0.81395 0.74967 0.56174 0.92556 0.84626 0.84702 0.25777 0.27427 0.27141 1.17417 0.81426 0.72038 0.74016 0.92841 0.91742 0.89316 0.21446 0.23028 0.19884 1.17418 0.81425 0.71844 0.75046 0.91019 0.91203 0.90987 0.22585 0.21871 0.22649 1.17419 0.81429 0.72231 0.73536 0.90002 0.91599 0.91461 0.22492 0.21921 0.22856 1.17419 0.81428 0.72218 0.73320 0.92325 0.90329 0.90319 0.27643 0.19921 0.20241 0.51357 0.26481 0.50991 0.27246 0.51017 0.28431 0.51344 0.26910 0.50806 0.25903 0.50961 0.25423 0.51506 0.26173 0.51283 0.29339 0.51200 0.29686 0.51520 0.26417 0.47572 0.17870 0.51811 0.25022 0.51392 0.25987 0.50993 0.27249 0.50202 0.21397 0.50935 0.25522 0.50898 0.26674 0.51337 0.23392 0.51301 0.25667 0.50871 0.25478 0.50868 0.26452 0.50922 0.26340 0.50877 0.26217 0.51283 0.25264</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.242698 -0.240058 -0.162106 -0.470650 -0.344667 -0.343954 -0.455263 -0.320256 -0.316018 0.207753 0.137248 0.164969 0.151935 0.397648 0.389164 -0.722009 -0.831557 -0.860471 -0.849465 -0.851645 0.221618 0.217626 0.205519 0.217463 0.232914 0.236156 0.223203 0.193778 0.191138 0.220637 0.345578 0.231674 0.226209 0.217586 0.284003 0.235421 0.224274 0.252704 0.230321 0.236512 0.226802 0.227384 0.229057 0.234527</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.72856066e-01 1.00186349e+00 3.97625962e-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">0.6935 2.5465 1.0107</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8261</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.4879 -134.3253 -113.0429</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1676 5.1169 -3.8067</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7975 -13.0399 8.2425 -6.1676 5.1169 -3.8067</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-67.0096 77.9319 -28.1502 -21.0229 -34.8165 19.3879 20.9163 18.9361 0.4952 23.0452</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6832.8002 -1913.3417 -1106.3986 -697.5745 142.3082 -516.9494 393.1560 -16.3521 371.2249 -1503.4416 -1227.5880 -465.4214 144.2567 19.9483 -140.3625</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">-882.8944833</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.8E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.457E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5667922,-9.694874,6.1280818,-4.5854456,3.8043107,-2.8302209</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H24N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2728561 1.0018635 0.397626</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="4.54953497"
                        y3="2.09457409"
                        z3="-0.39679383">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002952 -0.000004288 -0.000002018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011839 -0.000026210 -0.000023654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000023528 -0.000022403 -0.000007978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000049862 0.000033257 -0.000007169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002094 0.000010663 -0.000004306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001658 0.000004119 0.000006286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002541 0.000024506 -0.000019265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007875 0.000006622 -0.000001946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003205 -0.000004140 0.000007874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040872 -0.000024257 -0.000055868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000024000 0.000017719 0.000043356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013657 0.000009598 0.000024737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010743 -0.000015712 -0.000039018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008377 -0.000017804 0.000010705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003286 0.000022739 0.000027444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014022 0.000001081 -0.000020033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000014611 -0.000001081 0.000000545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019421 0.000000040 -0.000001374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002522 0.000011537 0.000007806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003336 0.000021175 0.000009962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001871 0.000004120 0.000002128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002020 0.000002119 -0.000001303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001165 -0.000003872 -0.000003365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000540 -0.000004946 -0.000005660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003117 0.000001453 -0.000007662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002582 -0.000020326 -0.000010372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000115 0.000008535 0.000002085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007732 -0.000000607 0.000002164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000310 -0.000002770 0.000006149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002103 -0.000002416 0.000000487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006290 -0.000004888 0.000016671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002598 0.000003246 0.000004809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003315 -0.000014760 -0.000004983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000098 -0.000006247 0.000000115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001238 -0.000003997 -0.000016176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006895 -0.000000310 0.000013873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000030850 0.000015046 0.000023453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000019679 -0.000007086 0.000021838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001689 0.000003267 0.000003706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000004977 -0.000010369 -0.000012842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000006537 -0.000016226 -0.000002606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000007497 0.000002859 0.000004669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000011188 0.000004786 -0.000003706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000002827 0.000006227 0.000010440</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.43632091"
                        y3="-2.88843836"
                        z3="0.10215308"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.81067816"
                        y3="-0.09465785"
                        z3="0.38294648"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.14307633"
                        y3="-0.56049539"
                        z3="0.40292663"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.19466984"
                        y3="0.11911832"
                        z3="-1.04218024"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.88542256"
                        y3="0.39605767"
                        z3="1.29009292"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.38306853"
                        y3="-1.49006807"
                        z3="0.64593941"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.48573865"
                        y3="1.60764809"
                        z3="-1.28962362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.1602371"
                        y3="1.88241282"
                        z3="1.00701431"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.27183933"
                        y3="-0.41196471"
                        z3="0.20768583"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.88401272"
                        y3="-1.72800308"
                        z3="0.3373399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.18662879"
                        y3="-1.17877157"
                        z3="0.98598466"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.70602238"
                        y3="0.55136263"
                        z3="-0.75265282"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.58085735"
                        y3="-1.01142887"
                        z3="0.74070882"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.10036184"
                        y3="0.7321693"
                        z3="-0.95914604"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0062635"
                        y3="-0.06590031"
                        z3="-0.21987171"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.69326512"
                        y3="-2.12246363"
                        z3="2.06428976"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.67484212"
                        y3="1.34642511"
                        z3="-1.53835695"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.61854876"
                        y3="-1.81741492"
                        z3="1.50510319"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.64135533"
                        y3="1.73791608"
                        z3="-1.96440581"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.36540063"
                        y3="-0.21629233"
                        z3="-1.69245432"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.09853855"
                        y3="-0.48201228"
                        z3="-1.30241755"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83001598"
                        y3="-0.182558"
                        z3="1.15255228"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.55424297"
                        y3="0.27371323"
                        z3="2.33842807"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.96109066"
                        y3="-2.24465393"
                        z3="0.07063303"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.53295952"
                        y3="-1.71658031"
                        z3="1.7192388"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.85931588"
                        y3="1.77460487"
                        z3="-2.31295717"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.5601921"
                        y3="2.20364001"
                        z3="-1.1310627"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.25176753"
                        y3="2.4802863"
                        z3="1.23883399"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.00803708"
                        y3="2.25083383"
                        z3="1.6073189"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.75231898"
                        y3="0.27228155"
                        z3="0.48281567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.08225422"
                        y3="0.05979556"
                        z3="-0.39468848"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.45749376"
                        y3="-2.28563142"
                        z3="2.84188317"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.78584"
                        y3="-1.7218649"
                        z3="2.55166748"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.41081795"
                        y3="-3.10093185"
                        z3="1.63356403"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.09524292"
                        y3="0.67932583"
                        z3="-1.96867897"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.14668373"
                        y3="2.08551709"
                        z3="-0.9012356"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.13605584"
                        y3="1.90729689"
                        z3="-2.36583343"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.63276347"
                        y3="-1.61618146"
                        z3="1.11990172"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.43396215"
                        y3="-2.90452726"
                        z3="1.42272897"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.61808556"
                        y3="-1.57187272"
                        z3="2.58502708"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.30305638"
                        y3="2.76815012"
                        z3="-1.74397803"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.31980847"
                        y3="1.50414012"
                        z3="-2.99772102"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.74457853"
                        y3="1.7411407"
                        z3="-1.95582087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N2O2/c1-11-9-12(2)14(4)16(13(11)3)17-15(19)10-18-5-7-20-8-6-18/h9,17H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,5,6,8,9,16,7,14,15,12,13,11,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:44OO1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4;s2s4s7;s10;s10;s12;s13;s14s15;s12;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s16;s17;s17;s17;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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216312</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24N2O2)]</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="4.54954"
                        y3="2.09457"
                        z3="-0.39679"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.43632"
                        y3="-2.88844"
                        z3="0.10215"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.81068"
                        y3="-0.09466"
                        z3="0.38295"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.14308"
                        y3="-0.5605"
                        z3="0.40293"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.19467"
                        y3="0.11912"
                        z3="-1.04218"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.88542"
                        y3="0.39606"
                        z3="1.29009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.38307"
                        y3="-1.49007"
                        z3="0.64594"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.48574"
                        y3="1.60765"
                        z3="-1.28962"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.16024"
                        y3="1.88241"
                        z3="1.00701"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.27184"
                        y3="-0.41197"
                        z3="0.20769"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.88401"
                        y3="-1.7280"
                        z3="0.33734"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.18663"
                        y3="-1.17877"
                        z3="0.98599"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.70602"
                        y3="0.55136"
                        z3="-0.75265"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.58086"
                        y3="-1.01143"
                        z3="0.74071"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.10036"
                        y3="0.73217"
                        z3="-0.95915"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.00626"
                        y3="-0.0659"
                        z3="-0.21987"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.69327"
                        y3="-2.12246"
                        z3="2.06429"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.67484"
                        y3="1.34643"
                        z3="-1.53836"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.61855"
                        y3="-1.81742"
                        z3="1.5051"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.64136"
                        y3="1.73792"
                        z3="-1.96441"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3654"
                        y3="-0.21629"
                        z3="-1.69245"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.09854"
                        y3="-0.48201"
                        z3="-1.30242"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83002"
                        y3="-0.18256"
                        z3="1.15255"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.55424"
                        y3="0.27371"
                        z3="2.33843"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.96109"
                        y3="-2.24465"
                        z3="0.07063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.53296"
                        y3="-1.71658"
                        z3="1.71924"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.85932"
                        y3="1.77461"
                        z3="-2.31296"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.56019"
                        y3="2.20364"
                        z3="-1.13106"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.25177"
                        y3="2.48029"
                        z3="1.23883"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.00804"
                        y3="2.25083"
                        z3="1.60732"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.75232"
                        y3="0.27228"
                        z3="0.48282"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.08225"
                        y3="0.0598"
                        z3="-0.39469"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.45749"
                        y3="-2.28563"
                        z3="2.84188"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.78584"
                        y3="-1.72187"
                        z3="2.55167"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.41082"
                        y3="-3.10093"
                        z3="1.63356"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.09524"
                        y3="0.67933"
                        z3="-1.96868"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.14668"
                        y3="2.08552"
                        z3="-0.90124"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.13606"
                        y3="1.9073"
                        z3="-2.36583"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.63276"
                        y3="-1.61618"
                        z3="1.1199"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.43396"
                        y3="-2.90453"
                        z3="1.42273"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.61809"
                        y3="-1.57187"
                        z3="2.58503"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.30306"
                        y3="2.76815"
                        z3="-1.74398"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.31981"
                        y3="1.50414"
                        z3="-2.99772"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.74458"
                        y3="1.74114"
                        z3="-1.95582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C16H24N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</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/C16H24N2O2/c1-11-9-12(2)14(4)16(13(11)3)17-15(19)10-18-5-7-20-8-6-18/h9,17H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,5,6,8,9,16,7,14,15,12,13,11,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:44OO1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4;s2s4s7;s10;s10;s12;s13;s14s15;s12;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s16;s17;s17;s17;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-18196.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=000216312-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216312</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000496 0.000074 0.088773 0.026126</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.389054e-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">1597.5102367956</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="4.549535"
                                 y3="2.094574"
                                 z3="-0.396794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.436321"
                                 y3="-2.888438"
                                 z3="0.102153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.810678"
                                 y3="-0.094658"
                                 z3="0.382946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.143076"
                                 y3="-0.560495"
                                 z3="0.402927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.19467"
                                 y3="0.119118"
                                 z3="-1.04218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.885423"
                                 y3="0.396058"
                                 z3="1.290093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.383069"
                                 y3="-1.490068"
                                 z3="0.645939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.485739"
                                 y3="1.607648"
                                 z3="-1.289624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.160237"
                                 y3="1.882413"
                                 z3="1.007014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.271839"
                                 y3="-0.411965"
                                 z3="0.207686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.884013"
                                 y3="-1.728003"
                                 z3="0.33734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.186629"
                                 y3="-1.178772"
                                 z3="0.985985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.706022"
                                 y3="0.551363"
                                 z3="-0.752653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.580857"
                                 y3="-1.011429"
                                 z3="0.740709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.100362"
                                 y3="0.732169"
                                 z3="-0.959146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.006263"
                                 y3="-0.0659"
                                 z3="-0.219872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.693265"
                                 y3="-2.122464"
                                 z3="2.06429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.674842"
                                 y3="1.346425"
                                 z3="-1.538357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.618549"
                                 y3="-1.817415"
                                 z3="1.505103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.641355"
                                 y3="1.737916"
                                 z3="-1.964406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.365401"
                                 y3="-0.216292"
                                 z3="-1.692454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.098539"
                                 y3="-0.482012"
                                 z3="-1.302418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.830016"
                                 y3="-0.182558"
                                 z3="1.152552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.554243"
                                 y3="0.273713"
                                 z3="2.338428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.961091"
                                 y3="-2.244654"
                                 z3="0.070633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.53296"
                                 y3="-1.71658"
                                 z3="1.719239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.859316"
                                 y3="1.774605"
                                 z3="-2.312957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.560192"
                                 y3="2.20364"
                                 z3="-1.131063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.251768"
                                 y3="2.480286"
                                 z3="1.238834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.008037"
                                 y3="2.250834"
                                 z3="1.607319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.752319"
                                 y3="0.272282"
                                 z3="0.482816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.082254"
                                 y3="0.059796"
                                 z3="-0.394688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.457494"
                                 y3="-2.285631"
                                 z3="2.841883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.78584"
                                 y3="-1.721865"
                                 z3="2.551667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.410818"
                                 y3="-3.100932"
                                 z3="1.633564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.095243"
                                 y3="0.679326"
                                 z3="-1.968679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.146684"
                                 y3="2.085517"
                                 z3="-0.901236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.136056"
                                 y3="1.907297"
                                 z3="-2.365833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.632763"
                                 y3="-1.616181"
                                 z3="1.119902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.433962"
                                 y3="-2.904527"
                                 z3="1.422729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.618086"
                                 y3="-1.571873"
                                 z3="2.585027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.303056"
                                 y3="2.76815"
                                 z3="-1.743978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.319808"
                                 y3="1.50414"
                                 z3="-2.997721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.744579"
                                 y3="1.741141"
                                 z3="-1.955821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O2/c1-11-9-12(2)14(4)16(13(11)3)17-15(19)10-18-5-7-20-8-6-18/h9,17H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,5,6,8,9,16,7,14,15,12,13,11,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:44OO1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4;s2s4s7;s10;s10;s12;s13;s14s15;s12;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s16;s17;s17;s17;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="990">0.000000 6.480578 0.000000 2.902474 3.677176 0.000000 5.206326 2.365539 2.708044 0.000000 2.480848 4.238323 1.491353 3.444188 0.000000 2.484268 4.908709 1.489562 3.963233 2.448128 0.000000 4.316309 2.457838 1.482965 2.437361 2.469397 2.495891 0.000000 1.471701 5.608100 2.480130 4.328853 1.536773 2.877957 3.815512 0.000000 1.472156 6.119423 2.473779 4.740285 2.870666 1.537826 3.829142 2.409355 0.000000 6.366830 3.010293 4.098578 1.436024 4.668396 5.331215 3.835717 5.381015 5.950676 0.000000 5.346690 1.265840 2.526249 1.384328 3.264057 3.798399 1.548875 4.532390 4.921099 2.529123 0.000000 7.615955 3.253303 5.148984 2.479869 5.895452 6.280317 4.592894 6.717015 7.046560 1.424985 3.186101 0.000000 6.452916 4.141565 4.701862 2.447602 4.928229 5.954930 4.779557 5.325266 6.267465 1.427854 3.618270 2.499442 0.000000 8.777496 4.479803 6.466853 3.766313 7.096802 7.617623 5.983852 7.805037 8.268602 2.444388 4.539961 1.425495 2.861373 0.000000 7.790591 5.171390 6.117618 3.747814 6.325358 7.346648 6.130469 6.652248 7.609543 2.452353 4.858865 2.875785 1.421096 2.482039 0.000000 8.826133 5.273232 6.843603 4.224869 7.250094 8.048112 6.603139 7.750821 8.484863 2.789201 5.194985 2.450233 2.440487 1.413404 1.415661 0.000000 7.925459 2.995302 5.217702 2.927802 6.210214 6.169611 4.362126 7.210032 7.170799 2.559372 3.127350 1.515488 3.883900 2.559154 4.389763 3.846662 0.000000 5.399723 4.675470 4.232845 2.841464 4.089694 5.449710 4.708255 4.176187 5.490372 2.548923 3.924331 3.877425 1.520785 4.381614 2.568257 3.851160 5.103865 0.000000 10.147642 5.354164 7.708472 5.046555 8.443056 8.789951 7.061726 9.231524 9.539597 3.854744 5.625820 2.567408 4.380797 1.520104 3.857174 2.533424 2.993832 5.901301 0.000000 8.347173 6.503942 7.106132 5.020844 7.085354 8.309316 7.316247 7.160151 8.349554 3.867115 6.147323 4.396374 2.573279 3.857487 1.521430 2.535805 5.909990 3.022413 5.062883 0.000000 3.433552 3.752643 2.126112 3.073732 1.105913 3.403091 2.662874 2.178115 3.861752 4.108325 2.932549 5.368555 4.248412 6.473833 5.595702 6.541347 5.849734 3.421828 7.846243 6.322500 0.000000 2.768095 4.601690 2.156173 4.308137 1.116271 2.745458 2.784800 2.177698 3.305721 5.579093 3.817653 6.724998 5.921405 7.964156 7.308642 8.187360 6.897159 5.117032 9.254896 8.079125 1.796247 0.000000 2.768478 5.265898 2.162810 4.761531 2.753582 1.116230 2.820246 3.313026 2.175751 6.178838 4.315543 7.088970 6.847499 8.461644 8.257535 8.942985 6.866418 6.315239 9.595438 9.228639 3.764243 2.579071 0.000000 3.433305 4.972078 2.124264 4.009754 3.403190 1.106189 2.710552 3.866114 2.174352 5.319895 3.891189 6.074243 6.107558 7.423877 7.440964 7.988835 5.775219 5.836551 8.477133 8.510870 4.231012 3.758076 1.800578 0.000000 4.644410 2.605747 2.177762 3.299700 2.623038 3.052021 1.111074 4.118954 4.398573 4.614675 2.156922 5.336009 5.502495 6.690809 6.831042 7.305846 5.064842 5.357677 7.726007 7.974619 2.752739 2.507182 2.985912 3.440479 0.000000 4.803027 2.895533 2.119773 2.963234 3.381284 2.544909 1.107135 4.583834 4.013483 4.296895 2.151465 4.806394 5.405810 6.231654 6.701077 7.017573 4.259669 5.503083 7.155425 7.976525 3.730763 3.620167 2.819721 2.321138 1.783272 0.000000 2.061665 6.268462 3.444079 5.161314 2.190266 3.857855 4.646769 1.102109 3.335324 6.120742 5.305164 7.493925 5.907949 8.511347 7.166352 8.344807 8.073326 4.619733 9.967667 7.508855 2.565244 2.484097 4.096645 4.897053 4.758440 5.496017 0.000000 2.123330 5.653398 2.763538 3.979449 2.180755 3.299331 4.102754 1.112198 2.689741 4.828882 4.519248 6.201203 4.590620 7.180020 5.851210 7.007097 6.856920 3.371372 8.640172 6.274595 2.491821 3.099774 4.007610 4.092691 4.625161 4.846967 1.807946 0.000000 2.123264 6.167818 2.749080 4.428211 3.283504 2.179026 4.107295 2.685021 1.111984 5.467303 4.912092 6.559634 5.680356 7.689276 6.945256 7.828787 6.805882 4.941325 8.971233 7.637212 4.080396 3.993769 3.096619 2.483860 4.875884 4.284992 3.671828 2.484194 0.000000 2.061822 7.041181 3.439303 5.746475 3.853876 2.191139 4.670017 3.335170 1.102209 6.963211 5.869546 7.994465 7.316848 9.228352 8.639399 9.484908 8.015111 6.558075 10.451424 9.371888 4.894766 4.094167 2.481915 2.560673 5.173085 4.677489 4.112775 3.673269 1.809119 0.000000 4.302710 3.199205 2.093194 1.034928 2.883427 3.237801 2.406623 3.520842 3.805419 2.154323 2.009887 3.316045 2.765449 4.526681 4.139312 4.822058 3.770511 2.697353 5.853044 5.238449 2.751824 3.866938 4.157287 3.360666 3.373950 2.941938 4.441481 3.098896 3.419662 4.826004 0.000000 9.844373 6.276432 7.932651 5.322126 8.302423 9.130761 7.695195 8.752557 9.524198 3.886473 6.271238 3.438743 3.430557 2.165835 2.167624 1.097323 4.721661 4.731667 2.710747 2.712248 7.564918 9.241455 10.035227 9.061168 8.379881 8.100351 9.304408 7.971530 8.830803 10.517730 5.904016 0.000000 8.875454 4.030343 6.212920 3.960753 7.267443 7.059186 5.374583 8.218819 8.033287 3.443167 4.212998 2.177811 4.640467 2.701938 4.895735 4.086592 1.102416 5.962900 2.583866 6.378940 6.935610 7.963030 7.770750 6.553220 6.086261 5.146725 9.108237 7.817610 7.607851 8.822574 4.734027 4.781818 0.000000 7.191999 2.975683 4.504009 2.613187 5.670045 5.281843 3.705066 6.639846 6.311929 2.728787 2.773390 2.169912 4.114952 3.405350 4.868789 4.560129 1.105186 5.114198 3.974177 6.365451 5.496329 6.344160 5.988725 4.781644 4.524194 3.421607 7.580722 6.337825 5.973599 7.088240 3.259248 5.505860 1.787872 0.000000 8.163421 2.408796 5.331300 3.222247 6.224054 6.355870 4.238380 7.395406 7.500863 3.046799 2.971764 2.171622 4.372692 3.142019 4.926395 4.402610 1.105758 5.511962 3.457377 6.429240 5.800291 6.769915 6.906250 6.044575 4.721181 4.180569 8.192692 7.179872 7.283235 8.357260 4.169167 5.251995 1.794514 1.770688 0.000000 4.930970 4.139278 3.674613 2.676557 3.283090 5.006526 4.095930 3.580274 5.179415 2.792202 3.425655 4.170073 2.177074 4.869615 3.351692 4.520624 5.226244 1.105997 6.365588 3.883658 2.456023 4.221254 5.736114 5.538987 4.574007 5.028277 3.935277 3.016804 4.847190 6.276380 2.570459 5.446810 6.200721 5.193800 5.434586 0.000000 4.723242 5.107535 3.892079 2.964149 3.879592 4.890203 4.645235 3.684250 4.715107 2.955182 4.139969 4.287022 2.192542 4.907199 3.249480 4.470929 5.375255 1.109563 6.404758 3.669316 3.497845 4.977456 5.842067 5.241652 5.417857 5.338850 4.258833 2.719182 4.035495 5.735096 2.451862 5.359103 6.201429 5.179500 5.909526 1.781947 0.000000 6.019812 5.618042 5.209637 3.923290 4.868761 6.392565 5.744310 4.754893 6.279127 3.467047 4.960164 4.675704 2.183064 4.913921 2.686669 4.091056 6.014603 1.100914 6.401983 2.542903 4.150093 5.851550 7.234676 6.840875 6.321525 6.578904 4.997414 3.908289 5.707446 7.324878 3.788672 4.782379 6.815215 6.121705 6.415063 1.783744 1.776419 0.000000 10.943001 6.283966 8.611030 5.915137 9.252537 9.730053 8.030822 9.967245 10.399796 4.615185 6.564547 3.476363 4.860453 2.172517 4.031159 2.616079 4.082626 6.358015 1.103406 4.972789 8.593001 10.092186 10.560591 9.458202 8.680453 8.188304 10.648076 9.315706 9.784175 11.332167 6.688904 2.325068 3.673651 5.055075 4.504792 6.900633 6.919872 6.692206 0.000000 10.440541 5.046170 7.839727 5.242495 8.568211 8.951180 7.005427 9.509903 9.846211 4.205736 5.553660 2.866964 4.910918 2.185580 4.547238 3.307396 2.921411 6.400750 1.105744 5.801137 7.947472 9.278932 9.659368 8.645874 7.546549 7.073693 10.228787 9.029585 9.386185 10.759329 6.154109 3.537018 2.510668 3.997747 3.036845 6.697712 6.977256 6.955792 1.785683 0.000000 10.314037 5.783168 7.887830 5.334146 8.778111 8.823790 7.265186 9.528602 9.564579 4.265502 5.945550 2.936571 4.912062 2.188938 4.491465 3.241873 3.021406 6.408427 1.107487 5.710171 8.300815 9.606226 9.656542 8.381764 8.013659 7.204720 10.346763 8.921407 8.953593 10.403425 6.054870 3.428775 2.289887 3.835325 3.678297 6.929618 6.747145 6.981416 1.782729 1.777865 0.000000 7.995736 7.027669 7.077939 5.250229 7.051974 8.155160 7.495074 6.902242 8.003326 4.248290 6.486819 4.927200 2.906439 4.531673 2.191407 3.293818 6.404095 2.995178 5.771868 1.106534 6.406321 8.095810 9.123783 8.361268 8.225604 8.134234 7.253306 5.922163 7.207340 8.976251 5.256808 3.510172 6.876467 6.704415 7.030966 3.995261 3.337497 2.413226 5.731640 6.594410 6.269401 0.000000 8.309031 6.558389 7.181081 5.274343 6.941243 8.457455 7.400294 7.017391 8.493060 4.259140 6.264303 4.934777 2.924452 4.513545 2.190864 3.263846 6.435981 3.024973 5.744117 1.107151 6.081547 7.864523 9.299965 8.788687 7.932083 8.177875 7.216777 6.208713 7.879522 9.545520 5.496711 3.459498 7.014765 6.901001 6.804391 3.660849 3.847332 2.308807 5.660476 6.341771 6.504956 1.780414 0.000000 9.430590 7.246377 8.119230 5.894946 8.154592 9.317840 8.247014 8.258315 9.385846 4.623478 6.998185 4.870649 3.477932 4.025191 2.171367 2.612284 6.356041 4.110090 4.965602 1.103262 7.379209 9.141667 10.248681 9.458560 8.909008 8.855759 8.611369 7.365719 8.642553 10.395637 6.190346 2.319069 6.668104 6.926866 6.887911 4.954946 4.729840 3.635541 4.639025 5.752679 5.622398 1.782586 1.780926 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24N2O2</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="-4.848514"
                                 y3="1.251548"
                                 z3="-0.482678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.168885"
                                 y3="-2.254435"
                                 z3="1.646093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.698028"
                                 y3="-0.634603"
                                 z3="0.009459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.008915"
                                 y3="-0.557479"
                                 z3="0.005811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.149448"
                                 y3="0.317395"
                                 z3="1.064947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.826474"
                                 y3="-0.973608"
                                 z3="-0.901848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.000209"
                                 y3="-1.813285"
                                 z3="0.577737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.731211"
                                 y3="1.583125"
                                 z3="0.415984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.392703"
                                 y3="0.314432"
                                 z3="-1.52253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.362667"
                                 y3="-0.083476"
                                 z3="-0.063786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.491148"
                                 y3="-1.56055"
                                 z3="0.818308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.427432"
                                 y3="-0.993243"
                                 z3="-0.32681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.577936"
                                 y3="1.318839"
                                 z3="0.097272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.756062"
                                 y3="-0.478173"
                                 z3="-0.365298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.90495"
                                 y3="1.821366"
                                 z3="0.019726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.966194"
                                 y3="0.908826"
                                 z3="-0.192709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.15305"
                                 y3="-2.460572"
                                 z3="-0.588281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.393363"
                                 y3="2.235358"
                                 z3="0.36103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.948655"
                                 y3="-1.389447"
                                 z3="-0.606165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.215616"
                                 y3="3.301941"
                                 z3="0.181384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.286026"
                                 y3="0.583261"
                                 z3="1.702803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.924373"
                                 y3="-0.153041"
                                 z3="1.716285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.642865"
                                 y3="-1.506475"
                                 z3="-0.358225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.453459"
                                 y3="-1.638218"
                                 z3="-1.703602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.433024"
                                 y3="-2.16074"
                                 z3="1.54025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.077957"
                                 y3="-2.656465"
                                 z3="-0.135531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.153922"
                                 y3="2.260603"
                                 z3="1.175578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.936396"
                                 y3="2.113846"
                                 z3="-0.152865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.613295"
                                 y3="0.800041"
                                 z3="-2.149598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.281903"
                                 y3="0.1011"
                                 z3="-2.137898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.749162"
                                 y3="-0.055579"
                                 z3="-0.48865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.992571"
                                 y3="1.294993"
                                 z3="-0.231997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.952326"
                                 y3="-2.9220"
                                 z3="-1.191243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.196477"
                                 y3="-2.591487"
                                 z3="-1.126115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.057117"
                                 y3="-3.019512"
                                 z3="0.360973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.24147"
                                 y3="1.837371"
                                 z3="1.174554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.253944"
                                 y3="2.345334"
                                 z3="-0.533414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.716803"
                                 y3="3.247324"
                                 z3="0.649687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.894813"
                                 y3="-0.829106"
                                 z3="-0.515021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.977995"
                                 y3="-2.224647"
                                 z3="0.117887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.925411"
                                 y3="-1.84078"
                                 z3="-1.617246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.687917"
                                 y3="3.921119"
                                 z3="-0.568662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.921924"
                                 y3="3.679851"
                                 z3="1.179739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.296876"
                                 y3="3.487316"
                                 z3="0.064331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O2/c1-11-9-12(2)14(4)16(13(11)3)17-15(19)10-18-5-7-20-8-6-18/h9,17H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,5,6,8,9,16,7,14,15,12,13,11,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:44OO1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4;s2s4s7;s10;s10;s12;s13;s14s15;s12;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s16;s17;s17;s17;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">0.5725124 0.1851112 0.1532787</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= 14196 NPrTT= 71368 LenC2= 12543 LenP2D= 39544.</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= 248 RedAO= T EigKep= 3.12D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44.</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">-882.491802758473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.463287866689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028514891784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.721108246865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257820380177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.718966770937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002141475929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.862824648324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143857877387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.892902169931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030077521607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.893951375690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001049205759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894186922856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235547167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894201661039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014738182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894205206377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003545339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894352057455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146851078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894352334482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894352234174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000100308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894352422048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894352433546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894352434495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894352434575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.894352434604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-882.894352435</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">8.784511064835e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.250949579869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.892093884155e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604668.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206542 IEndB=      206542 NGot=   939524096 MDV=   462638429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638429 LenY=   462576484</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=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523404 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=484410973.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.31D+02 7.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 8.91D+01 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.99D-01 5.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.42D-05 4.85D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 5.83D-09 6.65D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 5.54D-13 7.91D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 7.24D-16 4.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 604 with 135 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 196.63 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">244.419 4.352 209.607 -5.391 3.935 135.868</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">381.848 5.266 376.022 -10.058 -4.939 243.206</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">PT4221.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T18:26:07.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.77039 -18.72773 -14.02135 -14.01987 -9.99484 -9.95190 -9.95178 -9.93881 -9.93793 -9.93701 -9.93438 -9.90682 -9.90468 -9.90344 -9.90231 -9.89503 -9.88880 -9.88828 -9.88393 -9.87368 -0.94465 -0.93979 -0.86282 -0.84356 -0.77137 -0.71779 -0.71327 -0.69920 -0.67416 -0.65427 -0.63764 -0.61229 -0.60144 -0.59546 -0.57224 -0.55221 -0.52153 -0.50949 -0.48474 -0.47036 -0.46125 -0.44220 -0.43493 -0.43286 -0.42707 -0.41229 -0.39862 -0.39131 -0.38638 -0.37844 -0.36991 -0.36889 -0.36493 -0.36036 -0.35771 -0.35254 -0.34529 -0.34416 -0.34220 -0.33449 -0.33227 -0.32982 -0.32426 -0.31992 -0.31150 -0.29253 -0.28513 -0.28218 -0.26901 -0.23696 -0.21943 -0.20533 -0.19494 -0.19366 -0.18533</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.03695 -0.02099 -0.00599 0.03938 0.04886 0.06852 0.08461 0.08805 0.09152 0.09382 0.10040 0.10288 0.10722 0.10995 0.11551 0.11918 0.12955 0.13868 0.14350 0.14371 0.14671 0.14837 0.15264 0.15371 0.15718 0.16132 0.16158 0.16921 0.17332 0.17533 0.18018 0.18403 0.18648 0.19430 0.19645 0.20086 0.20723 0.21393 0.22153 0.22311 0.22729 0.23632 0.24774 0.25539 0.26523 0.27160 0.28095 0.28652 0.29207 0.29331 0.29642 0.30162 0.30345 0.31059 0.31373 0.31704 0.32705 0.33144 0.33257 0.34059 0.35228 0.35462 0.36734 0.37352 0.37495 0.38831 0.39561 0.39841 0.40097 0.40879 0.42350 0.42423 0.43018 0.43667 0.44011 0.44685 0.45558 0.46297 0.46774 0.46841 0.47259 0.48761 0.49798 0.51280 0.51809 0.52776 0.54797 0.56195 0.57822 0.59977 0.61211 0.63412 0.64972 0.65383 0.67525 0.70222 0.72170 0.72852 0.74502 0.78569 0.78915 0.81012 0.82280 0.83843 0.85171 0.86374 0.87818 0.88173 0.89664 0.89841 0.90330 0.91205 0.92274 0.94466 0.95361 0.96468 0.99218 1.00344 1.01290 1.02067 1.04236 1.05327 1.06213 1.06850 1.08033 1.08751 1.09918 1.10614 1.12121 1.12839 1.13615 1.14176 1.15011 1.15837 1.16781 1.18991 1.19769 1.21181 1.21362 1.21734 1.24776 1.26691 1.29567 1.32859 1.35206 1.38610 1.38677 1.40170 1.47503 1.50076 1.53571 1.70447 1.73260 22.32836 22.43349 22.47424 22.54076 22.57585 22.58452 22.61585 22.62223 22.63176 22.64067 22.64711 22.66084 22.66506 22.72086 22.73902 22.85057 31.50938 31.53752 41.51496 41.58017</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.242764 -0.240174 -0.162141 -0.470755 -0.344738 -0.343700 -0.455094 -0.320072 -0.315999 0.207655 0.137534 0.164935 0.152304 0.397504 0.389068 -0.722005 -0.831423 -0.860415 -0.849505 -0.851578 0.221630 0.217595 0.205421 0.217403 0.232868 0.236086 0.223179 0.193706 0.191103 0.220644 0.345530 0.231638 0.226181 0.217500 0.283931 0.235381 0.224256 0.252692 0.230346 0.236522 0.226832 0.227371 0.229035 0.234511</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 C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.242764 -0.240174 -0.162141 -0.125225 0.094487 0.079124 0.013860 0.096813 0.095749 0.207655 0.137534 0.164935 0.152304 0.397504 0.389068 -0.490367 -0.103811 -0.148087 -0.155804 -0.160660</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.53864449e-01 5.02476777e-01 -8.81764276e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.44418813e+02 4.35207857e+00 2.09607106e+02 -5.39085388e+00 3.93505991e+00 1.35868022e+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">-27.9020 -13.3079 -8.1646 -0.0004 -0.0002 0.0006 16.2285 33.2483 46.0824</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">-7.4074 32.0827 45.8536 67.4472 85.7917 94.3950 102.7557 118.9609 148.6057 160.2262 167.0974 175.7134 192.4701 208.8574 240.1064 263.8650 300.0809 308.9578 317.2791 331.2464 333.8123 339.1226 349.1316 357.4123 395.8714 437.6241 465.3531 472.3998 493.0173 526.4424 547.7053 558.2590 585.4333 602.5536 622.5166 672.0142 713.7677 761.7737 779.3771 801.1077 808.0617 827.7740 839.4230 879.0216 886.2461 911.4376 943.7117 976.4829 995.1444 1001.7085 1018.1652 1024.3505 1025.7482 1030.1105 1047.9026 1050.6983 1052.6239 1058.9281 1081.7092 1083.7233 1096.2465 1108.7379 1126.9079 1134.2135 1190.2579 1196.5928 1217.0729 1235.3390 1253.1249 1265.9440 1276.6665 1293.8539 1313.0929 1319.7996 1336.1928 1353.1415 1361.4703 1369.6748 1374.4431 1391.9059 1394.3657 1400.7070 1402.8746 1405.3116 1442.3322 1443.4165 1445.7405 1451.0087 1454.3816 1456.0499 1460.5965 1461.4158 1465.7095 1475.8424 1477.2701 1485.0162 1487.6314 1492.0693 1505.0541 1585.7877 1616.1345 1634.8091 2898.3870 2904.5496 2947.3354 2952.3639 2954.7710 2959.0605 2969.6028 2970.6871 2981.4532 3031.0123 3034.9679 3035.8750 3039.3344 3044.3099 3047.1487 3060.2343 3079.5712 3080.0002 3084.8310 3087.8255 3091.0755 3101.8155 3116.7787 3332.2614</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.9142 3.3992 4.1300 3.3477 3.4635 4.1334 1.1781 3.0166 3.3684 1.8871 1.1087 1.0741 1.4365 3.3397 1.8270 2.9715 2.9157 3.9456 2.8759 3.0303 2.6592 2.9772 3.6115 2.9218 1.9616 4.9283 2.8575 5.0648 4.6601 4.2188 3.4348 3.3460 3.3278 3.0323 2.3126 3.9584 3.8563 3.8317 4.2801 1.2249 3.5485 2.7402 1.6070 1.3186 2.4137 3.0746 2.6604 2.0628 1.3304 2.5879 1.5270 1.4432 2.1475 1.5094 2.1040 1.9896 1.6384 1.7275 3.6741 2.8515 2.4622 2.4756 2.7372 2.4388 1.1255 2.1915 1.2561 4.3135 1.3818 1.2923 1.3521 1.2625 1.4534 4.9246 1.2262 1.3538 5.8738 1.2679 1.4655 1.2516 1.2517 1.2176 1.8830 1.7376 1.2036 1.0888 1.3015 1.0985 1.0842 1.2520 1.1450 1.1277 1.0613 1.0822 1.4990 1.0678 1.0768 1.1084 2.1098 5.7726 6.5860 7.9339 1.0694 1.0684 1.0671 1.0670 1.0630 1.0449 1.0379 1.0380 1.0370 1.0961 1.0920 1.0920 1.0923 1.0974 1.0961 1.0968 1.0981 1.0988 1.0950 1.0969 1.0982 1.0947 1.0909 1.0755</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0001 0.0021 0.0051 0.0090 0.0150 0.0217 0.0073 0.0252 0.0438 0.0285 0.0182 0.0195 0.0314 0.0858 0.0621 0.1219 0.1547 0.2219 0.1706 0.1959 0.1746 0.2017 0.2594 0.2199 0.1811 0.5561 0.3646 0.6659 0.6674 0.6889 0.6071 0.6144 0.6720 0.6487 0.5280 1.0532 1.1575 1.3101 1.5318 0.4632 1.3652 1.1063 0.6672 0.6003 1.1169 1.5048 1.3960 1.1589 0.7763 1.5300 0.9326 0.8923 1.3313 0.9437 1.3613 1.2941 1.0696 1.1413 2.5329 1.9732 1.7434 1.7930 2.0480 1.8485 0.9395 1.8488 1.0963 3.8784 1.2785 1.2202 1.2984 1.2453 1.4765 5.0540 1.2899 1.4605 6.4148 1.4014 1.6312 1.4287 1.4338 1.4076 2.1835 2.0218 1.4753 1.3366 1.6028 1.3627 1.3512 1.5639 1.4392 1.4191 1.3434 1.3888 1.9274 1.3874 1.4040 1.4539 2.8158 8.5529 10.1351 12.4932 5.2931 5.3107 5.4617 5.4795 5.4682 5.3907 5.3926 5.3973 5.4308 5.9332 5.9265 5.9301 5.9447 5.9924 5.9966 6.0520 6.1356 6.1413 6.1392 6.1621 6.1825 6.2057 6.2440 7.0364</array>
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               <property>
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                        y3="1.774605"
                        z3="-2.312957"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.560192"
                        y3="2.20364"
                        z3="-1.131063"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.251768"
                        y3="2.480286"
                        z3="1.238834"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.008037"
                        y3="2.250834"
                        z3="1.607319"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.752319"
                        y3="0.272282"
                        z3="0.482816"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.082254"
                        y3="0.059796"
                        z3="-0.394688"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.457494"
                        y3="-2.285631"
                        z3="2.841883"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.78584"
                        y3="-1.721865"
                        z3="2.551667"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.410818"
                        y3="-3.100932"
                        z3="1.633564"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.095243"
                        y3="0.679326"
                        z3="-1.968679"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.146684"
                        y3="2.085517"
                        z3="-0.901236"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.136056"
                        y3="1.907297"
                        z3="-2.365833"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.632763"
                        y3="-1.616181"
                        z3="1.119902"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.433962"
                        y3="-2.904527"
                        z3="1.422729"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.618086"
                        y3="-1.571873"
                        z3="2.585027"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.303056"
                        y3="2.76815"
                        z3="-1.743978"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.319808"
                        y3="1.50414"
                        z3="-2.997721"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.744579"
                        y3="1.741141"
                        z3="-1.955821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N2O2/c1-11-9-12(2)14(4)16(13(11)3)17-15(19)10-18-5-7-20-8-6-18/h9,17H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,5,6,8,9,16,7,14,15,12,13,11,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:44OO1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4;s2s4s7;s10;s10;s12;s13;s14s15;s12;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
