<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000212337</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-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="-1.64475"
                        y3="-0.74876"
                        z3="0.74286"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.27701"
                        y3="-2.24192"
                        z3="1.74272"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.31093"
                        y3="-0.50385"
                        z3="-1.32391"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.51559"
                        y3="-1.89976"
                        z3="0.48584"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.47097"
                        y3="-0.87554"
                        z3="-0.06783"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.86182"
                        y3="1.13585"
                        z3="0.55113"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.61752"
                        y3="0.26339"
                        z3="-0.34659"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.88906"
                        y3="1.61473"
                        z3="0.31885"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.69427"
                        y3="-0.1633"
                        z3="-1.34686"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.36572"
                        y3="1.35191"
                        z3="-0.17861"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.30869"
                        y3="1.68516"
                        z3="0.89337"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.09931"
                        y3="-0.05846"
                        z3="-0.74197"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.17885"
                        y3="0.15593"
                        z3="-0.92535"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.77668"
                        y3="1.4393"
                        z3="0.41014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.44072"
                        y3="-1.39637"
                        z3="0.91352"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.84554"
                        y3="-1.1637"
                        z3="-0.19344"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7633"
                        y3="-0.38971"
                        z3="-1.42935"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.19272"
                        y3="0.98363"
                        z3="-0.90292"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.0751"
                        y3="2.55429"
                        z3="0.97151"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.6738"
                        y3="0.21717"
                        z3="1.40135"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.73508"
                        y3="2.42674"
                        z3="-0.41795"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.15422"
                        y3="1.78482"
                        z3="1.13237"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.51175"
                        y3="-1.20848"
                        z3="-1.67008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.62277"
                        y3="0.46461"
                        z3="-2.25613"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2809"
                        y3="2.09327"
                        z3="-1.01009"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.39515"
                        y3="0.97087"
                        z3="1.73876"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.49333"
                        y3="2.68842"
                        z3="1.3175"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.85652"
                        y3="-0.31826"
                        z3="-1.50339"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.20382"
                        y3="-0.81049"
                        z3="0.06793"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.16032"
                        y3="-0.16689"
                        z3="-1.98814"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.38713"
                        y3="1.1116"
                        z3="-0.8724"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.91869"
                        y3="0.73057"
                        z3="1.23461"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.98577"
                        y3="2.44044"
                        z3="0.80241"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.53984"
                        y3="1.2180"
                        z3="-0.34387"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.24522"
                        y3="-1.23305"
                        z3="-0.89949"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.9183"
                        y3="-0.48151"
                        z3="-2.51971"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.27025"
                        y3="1.13568"
                        z3="-1.13346"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.62849"
                        y3="1.76887"
                        z3="-1.45749"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.75945"
                        y3="2.65989"
                        z3="2.02307"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.42602"
                        y3="3.21382"
                        z3="0.37503"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.11094"
                        y3="2.91338"
                        z3="0.8881"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.35257"
                        y3="-0.82509"
                        z3="1.20317"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.44466"
                        y3="0.40468"
                        z3="2.46289"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.76041"
                        y3="0.2879"
                        z3="1.26366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C14H24N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H24N2O4/c1-11-4-6-14(7-5-11)10-16(13(18)20-14)12(17)19-9-8-15(2)3/h11H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,20,11,12,8,9,18,17,13,10,16,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s8s10;s9s10;s5s7;s10;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;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-23430.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=000212337.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000212337</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 16 16 14 14 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 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 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 0 0 2 2 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 17 17 17 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">7 15 15 16 17 16 13 15 16 18 19 20 8 9 13 11 21 22 12 23 24 11 12 14 25 26 27 28 29 30 31 32 33 34 18 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4873 1.3777 1.1955 1.3892 1.4607 1.2051 1.4905 1.4372 1.4101 1.499 1.4947 1.492 1.5306 1.5304 1.5544 1.5331 1.1072 1.1094 1.5333 1.1091 1.1073 1.5419 1.5419 1.5314 1.1172 1.1101 1.1048 1.1048 1.1101 1.1109 1.112 1.0965 1.0954 1.0954 1.5322 1.1064 1.1051 1.1124 1.1147 1.103 1.1009 1.0995 1.1085 1.1021 1.0976</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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 16 13 13 15 18 18 19 1 1 1 8 8 9 7 7 7 11 11 21 7 7 7 12 12 23 11 11 11 12 12 14 8 8 8 10 10 26 9 9 9 10 10 28 5 5 5 7 7 30 10 10 10 32 32 33 1 1 2 3 3 4 3 3 3 18 18 35 6 6 6 17 17 37 6 6 6 39 39 40 6 6 6 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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="86">15 17 15 16 16 19 20 20 8 9 13 9 13 13 11 21 22 21 22 22 12 23 24 23 24 24 12 14 25 14 25 25 10 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 2 5 5 4 5 5 18 35 36 35 36 36 17 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="86">113.2424 115.4016 111.5351 121.01 127.2405 109.7358 111.7218 110.2665 106.2079 106.0309 104.0412 113.9232 112.7746 112.8647 111.5778 109.4821 109.6737 110.1491 109.3606 106.4643 111.581 109.7203 109.4618 109.2803 110.1416 106.5254 109.4662 110.6102 108.7814 110.6011 108.7794 108.5555 111.3665 109.1438 109.8981 109.6934 110.4017 106.1965 111.4079 109.8813 109.1321 110.3943 109.6831 106.1991 103.7181 110.0012 110.2106 113.0622 113.1998 106.6675 111.8106 111.4513 111.4532 107.2637 107.2634 107.3473 122.5495 107.4243 130.0179 124.232 107.5772 128.0718 108.9002 109.8132 101.7823 113.3644 111.9706 110.3695 111.25 113.6403 107.4173 108.8332 108.5793 106.9134 108.5511 109.3891 115.0257 106.8849 108.1001 108.5839 108.6235 109.3278 115.3153 105.7801 108.9692 108.4037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">15 15 15 7 7 17 17 16 16 16 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 20 20 20 18 18 18 20 20 20 18 18 18 19 19 19 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 1 1 1 8 8 8 9 9 9 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 12 12 12 14 14 14 25 25 25 11 11 11 14 14 14 25 25 25 11 11 11 12 12 12 25 25 25 3 3 3 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">7 7 7 15 15 16 16 17 17 17 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">8 9 13 2 5 4 5 18 35 36 7 30 31 7 30 31 1 2 1 2 3 4 3 4 17 37 38 17 37 38 39 40 41 39 40 41 42 43 44 42 43 44 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 5 30 31 5 30 31 5 30 31 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 32 33 34 32 33 34 32 33 34 6 37 38 6 37 38 6 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-117.3997 121.0731 1.8254 -179.9786 -0.9294 -19.0921 164.5979 -96.793 27.8809 144.823 1.5032 -119.6929 122.9682 -173.546 65.2579 -52.081 -0.4377 178.5157 174.2312 -6.8153 -9.2682 174.6074 176.5191 0.3946 -170.3383 66.4101 -51.6344 67.0421 -56.2094 -174.254 176.0848 59.7959 -62.6949 -60.4373 -176.7261 60.783 -68.4663 176.5532 54.1403 169.2177 54.2373 -68.1757 -66.0254 171.7779 55.3065 50.3062 -71.8905 171.6381 -179.3578 58.4455 -58.0259 66.1916 -55.0728 -171.633 -50.2432 -171.5075 71.9322 179.4655 58.2011 -58.3591 -1.8967 117.2205 -121.3376 112.7517 -128.1311 -6.6893 -116.378 2.7391 124.181 -54.2925 66.9624 -176.9556 67.5197 -171.2254 -55.1434 -175.8061 -54.5511 61.5308 54.1912 176.8614 -67.0697 175.7109 -61.6188 54.45 -67.5922 55.0781 171.1469 58.3798 -62.554 -179.247 -179.5041 59.5622 -57.1308 -60.3608 178.7055 62.0125 -58.3364 179.2884 62.6027 179.542 57.1667 -59.5189 60.4054 -61.9699 -178.6556 -60.7155 59.3299 179.2381 60.7328 -179.2218 -59.3137 -179.9953 -59.9498 59.9583 63.0964 -170.9436 -54.9079 -59.4635 66.4966 -177.4678 174.865 -59.175 56.8606</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</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= 12296 LenP2D= 38626.</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= 1.68D-03 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 30 out of a maximum of 264</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">0.00222 0.00351 0.00384 0.00448 0.00473 0.00492 0.00505 0.00577 0.00652 0.00884 0.01054 0.01278 0.01338 0.01779 0.01844 0.01954 0.02896 0.03618 0.03729 0.03844 0.03961 0.04181 0.04469 0.04502 0.04780 0.04824 0.05002 0.05145 0.05388 0.05451 0.05464 0.05530 0.05633 0.05744 0.05872 0.06055 0.06515 0.06830 0.06924 0.06937 0.07159 0.07332 0.07797 0.08004 0.08118 0.08202 0.08257 0.08323 0.08450 0.08938 0.09385 0.09485 0.11162 0.11522 0.12406 0.13064 0.13285 0.13454 0.14435 0.14801 0.15852 0.15958 0.15982 0.16014 0.16039 0.16054 0.16091 0.16192 0.16802 0.17392 0.18103 0.18661 0.19992 0.22632 0.23736 0.24252 0.24661 0.24962 0.25839 0.26326 0.26991 0.27176 0.27278 0.27725 0.27918 0.28618 0.29001 0.29186 0.29314 0.30396 0.31790 0.32050 0.32131 0.32381 0.32409 0.32496 0.32588 0.32593 0.32646 0.32683 0.32718 0.32766 0.32885 0.32905 0.33020 0.33149 0.33161 0.33277 0.33340 0.33441 0.33544 0.33567 0.33852 0.34078 0.34130 0.34186 0.34231 0.35887 0.37053 0.39386 0.43977 0.44381 0.46343 0.63489 0.94769 1.06006</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.11761576D-07.</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">0.00271514 0.00000365 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000280 0.00000219 0.00000219</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="254">2.87064 2.66445 2.33403 2.65927 2.80559 2.35548 2.79707 2.69847 2.64986 2.78782 2.79220 2.79636 2.91720 2.90324 2.93680 2.91912 2.09762 2.09197 2.92138 2.09059 2.09779 2.92916 2.92971 2.91553 2.10441 2.09304 2.09241 2.09236 2.09318 2.08916 2.07969 2.09157 2.09025 2.09043 2.90157 2.08502 2.08389 2.12512 2.09051 2.08708 2.08818 2.11602 2.08282 2.08602 2.11568 1.93045 2.01497 1.95597 2.15718 2.16901 1.95664 1.98614 1.95884 1.87629 1.87102 1.79692 1.95406 1.96863 1.98390 1.95453 1.87857 1.90841 1.91347 1.93580 1.87028 1.95669 1.90453 1.88028 1.92914 1.91830 1.87235 1.91623 1.94562 1.88256 1.94302 1.88253 1.89160 1.95080 1.90436 1.91152 1.90430 1.92077 1.87024 1.95981 1.91072 1.90007 1.91993 1.90109 1.86991 1.79748 1.92736 1.92735 1.95347 1.96228 1.89490 1.93154 1.94331 1.94309 1.88038 1.88040 1.88248 2.15794 1.87035 2.25474 2.18490 1.88643 2.21146 1.92177 1.89872 1.83416 1.96819 1.92065 1.91547 1.98625 1.96567 1.88600 1.86666 1.88967 1.86469 1.90919 1.91813 1.98116 1.88586 1.88122 1.88566 1.92613 1.90342 1.96866 1.86877 1.90641 1.88739 -1.77018 2.40924 0.31202 3.01735 -0.14147 -0.21012 2.96010 -1.74922 0.41584 2.46619 0.29151 -1.79694 2.39026 -2.89683 1.29791 -0.79808 -0.10391 3.01917 3.08480 -0.07530 -0.10626 3.06451 2.98290 -0.12951 -2.83735 1.31751 -0.73805 1.19928 -0.92904 -2.98460 3.04183 0.97405 -1.13972 -0.98055 -3.04833 1.12109 -1.08817 -3.13640 1.04952 2.94958 0.90135 -1.19591 -1.13000 3.04886 1.02282 0.92048 -1.18384 3.07330 -3.09875 1.08011 -0.94593 1.14530 -0.99774 -3.02512 -0.90833 -3.05138 1.20443 3.11885 0.97581 -1.05157 -0.34595 1.72435 -2.42052 1.67094 -2.54194 -0.40363 -2.36364 -0.29334 1.84498 -0.96266 1.14503 -3.09601 1.12126 -3.05424 -1.01209 -3.09997 -0.99228 1.04987 0.94379 3.08159 -1.16274 3.07284 -1.07254 0.96631 -1.14690 0.99090 3.02975 0.97362 -1.13410 3.10166 3.13511 1.02739 -1.02003 -1.07342 3.10205 1.05462 -0.96525 -3.09784 1.14070 -3.12826 1.02234 -1.02231 1.08182 -1.05077 -3.09542 -1.07475 1.01620 3.11760 1.07151 -3.12073 -1.01933 3.13918 -1.05306 1.04834 1.09703 -3.00395 -1.00021 -1.02725 1.15496 -3.12448 3.11088 -0.99011 1.01364</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">0.000370 0.000044 0.009620 0.002715</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">-1.003872e-06</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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 17 17 17 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">7 15 15 16 17 16 13 15 16 18 19 20 8 9 13 11 21 22 12 23 24 11 12 14 25 26 27 28 29 30 31 32 33 34 18 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.5191 1.41 1.2351 1.4072 1.4847 1.2465 1.4801 1.428 1.4022 1.4753 1.4776 1.4798 1.5437 1.5363 1.5541 1.5447 1.11 1.107 1.5459 1.1063 1.1101 1.55 1.5503 1.5428 1.1136 1.1076 1.1073 1.1072 1.1077 1.1055 1.1005 1.1068 1.1061 1.1062 1.5354 1.1033 1.1027 1.1246 1.1063 1.1044 1.105 1.1198 1.1022 1.1039 1.1196</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 16 13 13 15 18 18 19 1 1 1 8 8 9 7 7 7 11 11 21 7 7 7 12 12 23 11 11 11 12 12 14 8 8 8 10 10 26 9 9 9 10 10 28 5 5 5 7 7 30 10 10 10 32 32 33 1 1 2 3 3 4 3 3 3 18 18 35 6 6 6 17 17 37 6 6 6 39 39 40 6 6 6 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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="86">15 17 15 16 16 19 20 20 8 9 13 9 13 13 11 21 22 21 22 22 12 23 24 23 24 24 12 14 25 14 25 25 10 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 2 5 5 4 5 5 18 35 36 35 36 36 17 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="86">110.6064 115.449 112.069 123.5975 124.2751 112.1073 113.7973 112.2331 107.5035 107.2015 102.9558 111.9593 112.7944 113.669 111.9865 107.6341 109.3438 109.6338 110.9132 107.1589 112.1103 109.1215 107.7319 110.5316 109.9104 107.2777 109.7922 111.4758 107.8629 111.3268 107.8608 108.3805 111.7724 109.1116 109.5221 109.1086 110.0521 107.1568 112.2888 109.4764 108.8662 110.0037 108.9242 107.1379 102.9878 110.4298 110.4287 111.9256 112.4305 108.5696 110.6691 111.3435 111.3311 107.7379 107.7392 107.8582 123.6407 107.1633 129.1873 125.1854 108.0846 126.7072 110.1091 108.7889 105.0898 112.7687 110.0454 109.7485 113.8038 112.6247 108.0599 106.9517 108.2702 106.839 109.3886 109.9008 113.5123 108.052 107.786 108.0405 110.3594 109.0579 112.7959 107.0727 109.2291 108.1395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">15 15 15 7 7 17 17 16 16 16 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 20 20 20 18 18 18 20 20 20 18 18 18 19 19 19 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 1 1 1 8 8 8 9 9 9 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 12 12 12 14 14 14 25 25 25 11 11 11 14 14 14 25 25 25 11 11 11 12 12 12 25 25 25 3 3 3 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">7 7 7 15 15 16 16 17 17 17 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">8 9 13 2 5 4 5 18 35 36 7 30 31 7 30 31 1 2 1 2 3 4 3 4 17 37 38 17 37 38 39 40 41 39 40 41 42 43 44 42 43 44 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 5 30 31 5 30 31 5 30 31 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 32 33 34 32 33 34 32 33 34 6 37 38 6 37 38 6 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-101.4238 138.0393 17.8772 172.8815 -8.1058 -12.0392 169.6011 -100.2229 23.8257 141.3025 16.7022 -102.9569 136.9518 -165.976 74.3649 -45.7264 -5.9537 172.9859 176.7459 -4.3145 -6.0885 175.5837 170.9076 -7.4202 -162.5683 75.4876 -42.287 68.7139 -53.2302 -171.0048 174.2838 55.8087 -65.301 -56.1815 -174.6566 64.2337 -62.3476 -179.7026 60.1331 168.9986 51.6436 -68.5206 -64.7445 174.6869 58.6033 52.7396 -67.829 176.0874 -177.5455 61.8859 -54.1977 65.6211 -57.1663 -173.3266 -52.0437 -174.8311 69.0086 178.697 55.9096 -60.2507 -19.8214 98.7982 -138.6854 95.738 -145.6425 -23.1261 -135.4266 -16.8071 105.7093 -55.1564 65.6053 -177.3882 64.2435 -174.9948 -57.9883 -177.6151 -56.8534 60.1531 54.0751 176.5621 -66.6203 176.0609 -61.4521 55.3655 -65.7125 56.7744 173.5921 55.7846 -64.9789 177.7121 179.6288 58.8654 -58.4436 -61.5024 177.7341 60.4251 -55.3048 -177.4929 65.3572 -179.236 58.576 -58.574 61.9834 -60.2046 -177.3546 -61.5788 58.2238 178.6251 61.3927 -178.8046 -58.4034 179.8617 -60.3357 60.0656 62.8551 -172.1139 -57.3078 -58.8568 66.1742 -179.0197 178.24 -56.7289</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.644745"
                                 y3="-0.748756"
                                 z3="0.742856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.277006"
                                 y3="-2.241922"
                                 z3="1.742719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.310933"
                                 y3="-0.503854"
                                 z3="-1.323906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.51559"
                                 y3="-1.899764"
                                 z3="0.485843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.470971"
                                 y3="-0.875539"
                                 z3="-0.067833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.861821"
                                 y3="1.135848"
                                 z3="0.551133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.617524"
                                 y3="0.263391"
                                 z3="-0.346588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.889063"
                                 y3="1.614729"
                                 z3="0.318849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.69427"
                                 y3="-0.163298"
                                 z3="-1.346861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.36572"
                                 y3="1.351913"
                                 z3="-0.178612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.308687"
                                 y3="1.685157"
                                 z3="0.893369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.099313"
                                 y3="-0.058455"
                                 z3="-0.74197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.17885"
                                 y3="0.155929"
                                 z3="-0.925346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.776679"
                                 y3="1.439301"
                                 z3="0.410142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.440723"
                                 y3="-1.396366"
                                 z3="0.91352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.845541"
                                 y3="-1.163699"
                                 z3="-0.193437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.763299"
                                 y3="-0.389709"
                                 z3="-1.429349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.192721"
                                 y3="0.983625"
                                 z3="-0.902921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.075105"
                                 y3="2.554294"
                                 z3="0.971514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.673795"
                                 y3="0.217166"
                                 z3="1.401352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.735076"
                                 y3="2.426744"
                                 z3="-0.417948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.154221"
                                 y3="1.784815"
                                 z3="1.132374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.511751"
                                 y3="-1.208481"
                                 z3="-1.670076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.622765"
                                 y3="0.464613"
                                 z3="-2.25613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.280897"
                                 y3="2.093265"
                                 z3="-1.010093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.395145"
                                 y3="0.970871"
                                 z3="1.738762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.493326"
                                 y3="2.688416"
                                 z3="1.317504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.856516"
                                 y3="-0.318255"
                                 z3="-1.503388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.203816"
                                 y3="-0.810486"
                                 z3="0.067925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.160321"
                                 y3="-0.166892"
                                 z3="-1.988135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.387125"
                                 y3="1.111605"
                                 z3="-0.872402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.918688"
                                 y3="0.730568"
                                 z3="1.234609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.985769"
                                 y3="2.440442"
                                 z3="0.802413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.539835"
                                 y3="1.217996"
                                 z3="-0.343865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.24522"
                                 y3="-1.233045"
                                 z3="-0.899493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.918304"
                                 y3="-0.481509"
                                 z3="-2.519706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.270251"
                                 y3="1.135684"
                                 z3="-1.133455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.62849"
                                 y3="1.768865"
                                 z3="-1.457493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.759448"
                                 y3="2.659894"
                                 z3="2.023074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.426017"
                                 y3="3.213819"
                                 z3="0.375033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.110938"
                                 y3="2.91338"
                                 z3="0.888102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.352565"
                                 y3="-0.825087"
                                 z3="1.203169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.44466"
                                 y3="0.404684"
                                 z3="2.462888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.76041"
                                 y3="0.287902"
                                 z3="1.263659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C14H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O4/c1-11-4-6-14(7-5-11)10-16(13(18)20-14)12(17)19-9-8-15(2)3/h11H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,20,11,12,8,9,18,17,13,10,16,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s8s10;s9s10;s5s7;s10;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;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 2.258314 0.000000 4.469773 4.372928 0.000000 4.324264 3.081461 2.294698 0.000000 2.269261 2.388424 2.258612 2.352884 0.000000 5.823295 5.473490 2.934220 3.321376 3.990822 0.000000 1.487303 3.526866 4.120266 4.738651 2.395136 5.620525 0.000000 2.413614 4.415868 4.982670 5.637421 3.452639 5.775461 1.530573 0.000000 2.410639 4.439521 5.016828 5.789366 3.487399 6.947841 1.530357 2.565995 0.000000 3.558879 5.772759 7.023764 7.639852 5.326105 8.262666 2.960689 2.539758 2.540554 0.000000 2.952167 5.033332 6.425590 6.851273 4.665500 7.199656 2.533564 1.533090 2.968657 1.541919 0.000000 2.950615 5.054823 6.451998 6.975305 4.691437 8.153412 2.533612 2.968179 1.533307 1.541909 2.517857 0.000000 2.397958 3.588578 2.606374 3.671149 1.490477 4.412171 1.554443 2.569231 2.570393 4.417903 3.929649 3.930600 0.000000 4.687342 6.750820 8.496602 8.939620 6.679826 9.644306 4.387935 3.892643 3.893151 1.531363 2.526843 2.526696 5.896292 0.000000 1.377750 1.195550 3.657084 3.029208 1.437185 5.005529 2.393225 3.393820 3.421732 4.914406 4.209680 4.232722 2.420666 6.063565 0.000000 3.637433 3.068627 1.389225 1.205064 1.410055 3.147648 3.748714 4.682880 4.789684 6.701365 5.988589 6.071552 2.524929 8.077014 2.550782 0.000000 5.839035 5.460474 1.460655 2.739526 3.595717 2.501867 5.527401 6.246852 6.462063 8.407053 7.727423 7.899550 4.011518 9.886364 4.916929 2.409219 0.000000 6.307593 6.114084 2.435354 3.613221 4.243264 1.498980 5.881088 6.235312 6.995939 8.596928 7.745316 8.358808 4.449294 10.065819 5.516577 3.259390 1.532180 0.000000 6.609017 6.522217 4.211119 4.744112 5.082694 1.494724 6.276277 6.072895 7.654058 8.603257 7.435179 8.751205 5.238928 9.930559 6.000315 4.489046 3.811630 2.448334 0.000000 6.425774 5.538418 3.678317 3.158702 4.584347 1.492029 6.529788 6.796771 7.873107 9.246446 8.132224 9.035332 5.381955 10.568279 5.385143 3.528337 3.034826 2.475594 2.450583 0.000000 3.382222 5.347045 5.077337 6.132183 3.986765 5.825014 2.167719 1.107226 2.913975 2.851812 2.178475 3.445406 2.799266 4.242090 4.250215 5.075678 6.259989 6.120177 5.975373 7.018954 0.000000 2.609851 4.166130 4.824791 5.240385 3.340543 5.091137 2.171799 1.109389 3.509060 3.495685 2.169972 3.947705 2.799791 4.691281 3.267551 4.410225 5.955920 5.777034 5.288083 6.041162 1.775659 0.000000 2.604858 4.208237 4.886166 5.513621 3.402156 7.145073 2.172020 3.509142 1.109139 3.495323 3.947087 2.168938 2.803331 4.690182 3.316538 4.600920 6.332818 7.095337 8.032630 7.943438 3.922488 4.319310 0.000000 3.379749 5.368306 5.113545 6.285808 4.019434 7.097967 2.167337 2.914035 1.107319 2.853292 3.446674 2.178641 2.799820 4.243371 4.274486 5.183808 6.495787 6.967883 7.723077 8.165672 2.831407 3.921927 1.776240 0.000000 4.254317 6.511756 7.091948 8.023362 5.681716 8.346133 3.298823 2.777761 2.779006 1.117210 2.175985 2.175951 4.537317 2.163816 5.533963 6.986271 8.429118 8.546636 8.600121 9.461571 2.634967 3.802816 3.803549 2.637142 0.000000 2.648178 4.477147 6.641843 6.689330 4.649717 7.355354 2.830044 2.167715 3.361344 2.182552 1.110121 2.776580 4.255133 2.767013 3.874719 5.979513 7.945529 8.034573 7.674668 8.111086 3.086550 2.460071 4.141272 4.100248 3.098472 0.000000 3.944822 5.902013 7.131413 7.605927 5.507866 7.556188 3.488349 2.173425 3.983667 2.187618 1.104767 3.486252 4.735992 2.756319 5.115372 6.754645 8.347375 8.179971 7.577522 8.533228 2.484292 2.514395 5.007487 4.298143 2.528276 1.771174 0.000000 3.942894 5.933769 7.172098 7.797830 5.545584 9.074408 3.488204 3.982807 2.173435 2.187550 3.486241 1.104812 4.737039 2.756320 5.148106 6.881011 8.620429 9.162104 9.703120 9.977526 4.296113 5.007707 2.513605 2.483777 2.527866 3.782722 4.342325 0.000000 2.647298 4.502642 6.668821 6.819941 4.677210 8.311210 2.830890 3.361951 2.167764 2.182421 2.776841 1.110136 4.256865 2.766325 3.901174 6.065294 8.117500 8.640788 8.982135 9.035822 4.100050 4.143509 2.458075 3.086557 3.098360 2.572718 3.782666 1.771252 0.000000 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10.422674 10.062939 10.905411 4.422427 4.886980 5.612187 4.956650 2.512429 3.122134 2.557163 3.768599 3.779334 6.965716 6.721948 1.764926 0.000000 5.386184 7.453046 9.069804 9.612989 7.321918 10.440413 5.014023 4.714474 4.207415 2.184495 3.491318 2.782798 6.475202 1.095404 6.753893 8.718350 10.484158 10.749662 10.779279 11.392670 4.955025 5.612967 4.885907 4.423548 2.512520 3.779878 3.768753 2.556975 3.121105 6.731994 6.947909 1.764933 1.765026 0.000000 6.133803 5.333821 2.110287 2.314150 3.881292 2.804098 6.075919 6.871943 7.035696 9.019422 8.294080 8.428268 4.637059 10.454427 5.027102 2.502356 1.106441 2.217294 4.227711 2.753303 7.027793 6.510755 6.800813 7.203591 9.152663 8.378115 8.954218 9.167504 8.514732 4.661611 4.514755 10.569541 11.002914 11.074012 0.000000 6.454707 6.234416 2.003517 3.607267 4.248652 3.471179 5.993556 6.795375 6.723315 8.801546 8.280877 8.223229 4.442407 10.308551 5.623622 3.189554 1.105139 2.199072 4.629180 4.053839 6.695971 6.648641 6.526559 6.614394 8.725554 8.586646 8.927758 8.834988 8.530703 4.125134 4.209614 10.598605 10.847347 10.816435 1.815701 0.000000 7.408699 7.103004 3.388498 4.407293 5.311653 2.195794 6.987238 7.320823 8.072576 9.685578 8.832220 9.453463 5.540391 11.158384 6.573934 4.230772 2.164551 1.112357 2.805659 2.761283 7.159147 6.843186 8.145098 8.000652 9.599823 9.130492 9.231384 10.237295 9.746222 5.649628 4.890158 11.443959 11.495563 11.836738 2.591583 2.522849 0.000000 6.243954 6.448307 2.630409 4.298132 4.346718 2.118899 5.569670 5.798495 6.612321 8.106589 7.325161 7.973080 4.169002 9.594471 5.674406 3.657414 2.162963 1.114679 2.591609 3.416640 5.502845 5.438933 6.827323 6.435611 7.928670 7.757853 7.698470 8.738049 8.385998 4.287636 3.358686 9.973669 9.899099 10.243947 3.114993 2.505289 1.789217 0.000000 6.516376 6.356049 4.828019 4.969984 5.261678 2.121275 6.345893 5.991864 7.808800 8.519190 7.223910 8.763276 5.520255 9.748288 5.943550 4.816204 4.606443 3.399860 1.102982 2.681322 6.016871 5.069838 8.242064 7.991463 8.612103 7.356754 7.287069 9.774464 8.903916 6.280534 4.706755 9.900015 9.823819 10.665679 4.892070 5.525441 3.816991 3.595195 0.000000 6.445923 6.734096 4.236850 5.195179 5.064709 2.130469 5.887535 5.550705 7.199149 8.030217 6.925440 8.281670 4.902728 9.372287 6.041147 4.688681 4.044128 2.682306 1.100944 3.404440 5.280643 4.857386 7.680905 7.146252 7.910167 7.308818 7.002971 9.198063 8.631552 5.465857 3.900034 9.707158 9.453173 10.189128 4.697884 4.719884 3.161547 2.342443 1.770324 0.000000 7.685804 7.505828 4.940698 5.483065 6.066219 2.198513 7.336150 7.142168 8.682297 9.663493 8.508739 9.814156 6.234901 10.997343 7.028193 5.334334 4.254069 2.788340 1.099477 2.779225 6.986450 6.370679 9.035452 8.700162 9.616772 8.766437 8.617909 10.747689 10.065014 6.748851 5.353520 11.248884 11.107111 11.837761 4.597587 4.955886 2.696716 3.001563 1.782959 1.786746 0.000000 6.015434 4.871495 3.264592 2.245877 4.084699 2.123970 6.263265 6.759633 7.523198 9.091597 8.067966 8.706637 5.101636 10.409511 4.835894 2.889695 2.732570 2.780756 3.398656 1.108493 7.089556 6.094366 7.451266 7.892104 9.378271 7.971156 8.597429 9.611946 8.631376 5.566308 4.876831 10.388440 10.849214 11.189811 2.144561 3.763831 3.185370 3.785762 3.628929 4.225762 3.827601 0.000000 6.431935 5.460522 4.440500 3.597290 4.881980 2.128170 6.683053 6.795378 8.111788 9.246489 8.013575 9.137017 5.737495 10.476639 5.432429 4.033771 4.030487 3.424517 2.642270 1.102055 7.111756 5.917981 8.250779 8.498307 9.541921 7.893508 8.339002 10.137350 9.055861 6.429942 5.299763 10.440970 10.756177 11.366550 3.745336 5.088087 3.761601 4.230427 2.397691 3.645272 3.036023 1.762870 0.000000 7.495480 6.563528 4.384206 3.989955 5.577153 2.198032 7.551649 7.820970 8.860023 10.283520 9.183570 10.067604 6.331190 11.625775 6.435325 4.422270 3.420512 2.763286 2.839390 1.097586 7.974005 7.076023 8.903629 9.093831 10.452614 9.193278 9.560178 10.988316 10.095644 6.770233 5.840671 11.687520 11.950686 12.439664 3.047672 4.277756 2.589430 3.760718 3.194825 3.847082 2.730566 1.795670 1.784093 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6681142 0.1605767 0.1506555</array>
                  </module>
               </module>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2209</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.5101 -127.6563 -122.1392</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4439 -0.4618 9.0070</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.2584 -9.8877 -4.3707 4.4439 -0.4618 9.0070</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.6842 -36.0292 -25.7029 -11.4665 1.0841 -25.8968 2.7290 -7.3016 -24.7281 4.3267</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7553.6573 -1446.9328 -846.5765 244.3867 -71.4616 204.1925 28.1265 -37.9357 5.4358 -1554.5271 -1406.7597 -403.4886 22.5061 -21.8866 61.7243</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="-1.780886"
                                 y3="-1.083284"
                                 z3="0.450774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.295898"
                                 y3="-2.49856"
                                 z3="1.561999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.355389"
                                 y3="-0.546944"
                                 z3="-1.268335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.446114"
                                 y3="-1.854151"
                                 z3="0.69085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.418102"
                                 y3="-0.970452"
                                 z3="-0.155127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.926047"
                                 y3="1.264065"
                                 z3="0.542237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.675736"
                                 y3="0.095122"
                                 z3="-0.502061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.795954"
                                 y3="1.384195"
                                 z3="0.338708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.82134"
                                 y3="-0.037687"
                                 z3="-1.517077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.329044"
                                 y3="1.434312"
                                 z3="-0.043467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.185749"
                                 y3="1.515826"
                                 z3="1.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.208487"
                                 y3="0.117296"
                                 z3="-0.852468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.264433"
                                 y3="-0.086814"
                                 z3="-1.126808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.713963"
                                 y3="1.557271"
                                 z3="0.625265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.504636"
                                 y3="-1.618038"
                                 z3="0.721392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.803506"
                                 y3="-1.186782"
                                 z3="-0.143026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.837565"
                                 y3="-0.464672"
                                 z3="-1.29245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.29612"
                                 y3="0.931199"
                                 z3="-0.84651">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.003191"
                                 y3="2.71594"
                                 z3="0.805505">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.651115"
                                 y3="0.471214"
                                 z3="1.559772">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.62263"
                                 y3="2.245513"
                                 z3="-0.339684">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.992715"
                                 y3="1.4015"
                                 z3="1.100293">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.742408"
                                 y3="-1.016477"
                                 z3="-2.026609">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.682019"
                                 y3="0.747972"
                                 z3="-2.288863">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.205081"
                                 y3="2.283584"
                                 z3="-0.753036">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.312975"
                                 y3="0.702949"
                                 z3="1.741511">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.243458"
                                 y3="2.47374"
                                 z3="1.552373">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.996595"
                                 y3="0.076357"
                                 z3="-1.629109">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.376914"
                                 y3="-0.739569"
                                 z3="-0.171051">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.311865"
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                                 z3="-2.120275">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.277056"
                                 y3="0.866164"
                                 z3="-1.225673">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.878248"
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                                 z3="1.338944">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.807873"
                                 y3="2.506671"
                                 z3="1.185006">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.527053"
                                 y3="1.523377"
                                 z3="-0.124025">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 y3="-1.271008"
                                 z3="-0.661351">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.117513"
                                 y3="-0.636089"
                                 z3="-2.345205">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.40549"
                                 y3="0.983834"
                                 z3="-1.023062">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.82946"
                                 y3="1.679392"
                                 z3="-1.514511">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.620579"
                                 y3="2.925415"
                                 z3="1.82015">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.372531"
                                 y3="3.263452"
                                 z3="0.08193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.042653"
                                 y3="3.127164"
                                 z3="0.740266">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.414353"
                                 y3="-0.599787"
                                 z3="1.451618">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.312322"
                                 y3="0.778159"
                                 z3="2.56453">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.760796"
                                 y3="0.610546"
                                 z3="1.508438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" 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 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O4/c1-11-4-6-14(7-5-11)10-16(13(18)20-14)12(17)19-9-8-15(2)3/h11H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,20,11,12,8,9,18,17,13,10,16,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s8s10;s9s10;s5s7;s10;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.962425 8.585244 8.890784 9.169914 8.768862 4.435585 4.273081 10.739984 10.993298 11.086194 1.804344 0.000000 7.621625 7.163479 3.421484 4.444048 5.426470 2.171967 7.155768 7.339993 8.304715 9.794063 8.842245 9.654457 5.771055 11.255578 6.688979 4.296548 2.151541 1.124563 2.882758 2.739141 7.173096 6.754266 8.449650 8.189363 9.701821 9.150595 9.146419 10.459167 9.969527 6.025353 5.133783 11.531157 11.529705 11.978520 2.560010 2.455830 0.000000 6.555205 6.628634 2.681430 4.388986 4.528462 2.100486 5.817402 5.930164 6.868881 8.293686 7.454047 8.215050 4.475462 9.781129 5.886994 3.768345 2.155549 1.106250 2.546977 3.403826 5.605890 5.492522 7.121756 6.623181 8.093130 7.910089 7.750028 8.971182 8.660303 4.751321 3.655728 10.163077 10.042409 10.450606 3.099740 2.476788 1.791422 0.000000 6.864451 6.695143 4.816298 5.049648 5.416212 2.118125 6.438493 5.823132 7.836797 8.300179 6.998975 8.736286 5.731615 9.509640 6.234392 4.905709 4.607391 3.397695 1.104435 2.674491 5.711251 4.911517 8.415681 7.832496 8.262820 7.281464 6.884092 9.709285 9.019806 6.573091 4.969578 9.761691 9.459094 10.426887 4.915503 5.502857 3.878079 3.565974 0.000000 6.751879 6.989189 4.168563 5.236306 5.168248 2.125044 5.988686 5.505522 7.198499 7.916800 6.848951 8.260946 5.090465 9.261244 6.266600 4.724091 4.000511 2.674775 1.105017 3.408136 5.115231 4.853792 7.756043 6.971791 7.686189 7.348903 6.823280 9.117428 8.725943 5.754652 4.127806 9.674121 9.277354 10.053459 4.677736 4.653214 3.248167 2.294920 1.788073 0.000000 8.023239 7.798983 4.975434 5.617647 6.243289 2.181092 7.474852 7.068644 8.772358 9.555558 8.388712 9.857976 6.479258 10.871181 7.299980 5.466481 4.299472 2.810237 1.119751 2.806949 6.809522 6.287543 9.242972 8.631728 9.405432 8.757616 8.351413 10.756759 10.223032 7.107665 5.629205 11.197474 10.877349 11.712268 4.683914 4.953594 2.799079 2.941412 1.796982 1.800358 0.000000 6.294160 5.079762 3.411784 2.454825 4.323083 2.130578 6.433425 6.613824 7.841197 9.100540 7.901982 8.954127 5.366793 10.388385 5.076073 3.115120 2.807285 2.763927 3.403023 1.102178 6.910113 5.776242 7.968119 8.134258 9.352485 7.841732 8.252199 9.925422 8.940860 5.924228 5.141413 10.378426 10.687145 11.256325 2.223211 3.808582 3.100685 3.786117 3.632209 4.229191 3.845900 0.000000 6.712684 5.742617 4.502926 3.731283 5.061534 2.115416 6.762202 6.529365 8.259193 9.050160 7.694992 9.204173 5.943134 10.241785 5.687003 4.181628 4.079990 3.414510 2.635285 1.103873 6.768401 5.538589 8.606306 8.513351 9.263839 7.669953 7.809563 10.234016 9.235244 6.719130 5.536855 10.264130 10.359015 11.192664 3.822233 5.113076 3.756080 4.205230 2.375567 3.636371 3.062539 1.774181 0.000000 7.801582 6.808300 4.543902 4.210737 5.814755 2.174152 7.720737 7.685784 9.122884 10.241673 9.006592 10.256889 6.613185 11.547570 6.696392 4.649502 3.563690 2.791752 2.831250 1.119572 7.784835 6.811909 9.351377 9.258483 10.355290 9.077235 9.195108 11.218334 10.364201 7.171979 6.132871 11.640865 11.727489 12.429378 3.245783 4.370931 2.583424 3.743089 3.168014 3.844041 2.727487 1.811365 1.800417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6231669 0.1598769 0.1478459</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= 243 243 243 243 243 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="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= 12271 LenP2D= 38403.</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= 1.64D-03 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= 241 241 241 241 241 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">-956.553001275058</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.698191611660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145190336602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.822143682846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123952071186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.971906539300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.850237143546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.007789812316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.035883273016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.067384597532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059594785215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070001845235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002617247704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070076649407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074804172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070089492322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012842915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070047947548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041544774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070049198684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001251135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070048881186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000317498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070049908833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001027647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070049959060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070049959956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070049960190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.070049960219</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">-957.070049960</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">9.531041972120e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.622825382296e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.018454766248e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206126 IEndB=      206126 NGot=   402653184 MDV=   402525451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525451 LenY=   402463506</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.54652828e-01 2.22497521e+00 -1.73046588e+00</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 8 8 7 7 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">-0.016359720 0.002691434 0.004179794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015731118 -0.048059832 0.045511578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008435124 0.006396431 -0.006382193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030695960 -0.040244399 0.040732279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003360942 0.008473779 -0.003472465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016927366 0.007306702 -0.003992044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007421629 0.001231563 -0.005399880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002406768 0.006655853 0.003716548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002560887 -0.003770727 -0.006372833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003655106 -0.000723577 0.002391245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001678318 0.001711043 0.003046379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003192201 -0.001929740 -0.000415790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009404051 -0.000528201 -0.004743201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002255658 0.002426212 -0.001513278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007877717 0.033621010 -0.041191856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042909357 0.026509124 -0.024627904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004882057 -0.000367998 -0.011483496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010122062 0.002388376 0.004019736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015772071 -0.006291808 0.002951741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017062802 -0.010067615 0.001911913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000411050 -0.000297051 -0.002459287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001436866 -0.001856216 -0.002521908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109574 0.001495150 0.000674678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000758173 0.002326831 0.000063311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000719039 -0.002050007 0.001860903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000681165 -0.000254512 -0.002347131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177493 0.002159913 -0.000319489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000923524 0.000483789 -0.001863538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607693 0.002402188 0.000117289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002432181 0.000518472 0.004361524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003926003 -0.004084138 0.002047923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001076929 -0.004870549 0.004711234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001105126 0.006803411 0.002597093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004893741 -0.001596582 -0.005242954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000178240 0.001846606 -0.001755167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007819072 0.001623777 0.002222117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005244457 -0.000419603 0.001205016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333734 -0.003838558 0.002141200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000634404 -0.000125824 0.001488661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859000 0.001733108 -0.002692515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010373018 0.000940857 -0.002086895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934312 0.003137961 0.001666778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000461736 0.002163181 0.000922839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011019567 0.004330165 -0.003657954</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048059832</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011632688</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">-957.083010569940</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.083037362791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026792852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.083036560118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000802673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.083037592376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001032257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.083037632392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.083037644748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.083037645423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.083037645479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.083037645462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-957.083037645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.525092436463e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.590455506133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.002619876375e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206126 IEndB=      206126 NGot=   402653184 MDV=   402525451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525451 LenY=   402463506</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="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 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.525092436463D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14743.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-18T17:50:01.000+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 O O N N 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">-0.273865 -0.157768 -0.278422 -0.210002 -0.275562 -0.105660 0.469066 -0.525841 -0.527047 0.027139 -0.436128 -0.436355 -0.479247 -0.766116 0.231589 0.335357 -0.340708 -0.312172 -0.615404 -0.652526 0.212084 0.225498 0.223602 0.212679 0.194070 0.228286 0.200482 0.200587 0.228464 0.254922 0.255315 0.220936 0.217160 0.217327 0.252080 0.223616 0.190879 0.217662 0.230024 0.220551 0.200676 0.281926 0.225697 0.195147</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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">1.13246 0.85919 0.95279 0.92967 1.10591 1.10280 1.18963 0.32435 0.30483 0.37930 1.13255 0.85911 0.98332 0.84197 1.28185 1.03811 1.05422 0.41612 0.28084 0.29138 1.13237 0.85933 0.94583 0.90527 1.03713 1.24445 1.14144 0.24227 0.44182 0.34038 1.13253 0.85913 0.97618 0.85868 1.21376 1.05932 1.10681 0.36471 0.34027 0.32307 1.15916 0.83108 0.82335 0.69023 0.96040 1.08893 1.05119 0.12425 0.28976 0.23556 1.15938 0.83098 0.83116 0.72551 1.20561 0.91436 0.89300 0.40121 0.07005 0.06376 1.17453 0.81380 0.74751 0.49961 0.90454 0.77032 0.81481 -0.08351 -0.03092 -0.04466 1.17428 0.81412 0.72337 0.64687 0.90095 0.86678 0.89930 0.14971 0.12409 0.19664 1.17427 0.81414 0.72308 0.65645 0.86281 0.92774 0.88040 0.08803 0.22755 0.15765 1.17434 0.81419 0.72409 0.53577 0.86111 0.87597 0.87107 -0.01420 0.08769 0.05594 1.17429 0.81420 0.72189 0.64278 0.84588 0.92875 0.88669 0.04871 0.21378 0.14594 1.17429 0.81419 0.72193 0.64221 0.86603 0.89066 0.90428 0.11660 0.12976 0.16947 1.17429 0.81412 0.73142 0.69592 0.86423 0.90150 0.87962 0.08121 0.18938 0.14000 1.17426 0.81430 0.72398 0.71334 0.87793 0.91857 0.90790 0.16010 0.23873 0.21622 1.17451 0.81426 0.79850 0.13299 0.80664 0.83105 0.83219 0.16407 0.09425 0.10471 1.17449 0.81438 0.80117 0.12185 0.85288 0.80632 0.81290 0.06935 0.12365 0.08385 1.17442 0.81411 0.74724 0.62952 0.66147 0.94379 0.97730 0.05102 0.10330 0.21315 1.17435 0.81422 0.73547 0.60258 0.92056 0.89207 0.81728 0.19593 0.09266 0.06017 1.17431 0.81433 0.73486 0.68064 0.93325 0.79306 0.94445 0.21379 0.08627 0.23210 1.17428 0.81435 0.73224 0.69915 0.89099 0.92298 0.86609 0.17824 0.19793 0.15685 0.51167 0.28527 0.51227 0.25943 0.51214 0.26752 0.51135 0.28537 0.51645 0.29290 0.51017 0.26245 0.51433 0.28779 0.51450 0.28805 0.51051 0.26273 0.51301 0.23016 0.51137 0.23224 0.50978 0.27362 0.51096 0.27510 0.51097 0.27591 0.50857 0.24106 0.51421 0.26330 0.50681 0.31207 0.51439 0.26841 0.51297 0.26054 0.51396 0.26708 0.50897 0.30037 0.51048 0.21654 0.51269 0.26425 0.50894 0.30794</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 O O N N 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">-0.280919 -0.179468 -0.290295 -0.234449 -0.253888 -0.095029 0.433977 -0.496122 -0.512140 0.014022 -0.422905 -0.429411 -0.471713 -0.745330 0.246823 0.339168 -0.315320 -0.305307 -0.607055 -0.633109 0.203066 0.228303 0.220348 0.203286 0.190651 0.227376 0.197888 0.197450 0.226757 0.256837 0.256391 0.216607 0.213938 0.213116 0.250366 0.222496 0.181125 0.217195 0.226489 0.218957 0.190662 0.272980 0.223063 0.183122</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">2.85372290e-01 2.32761802e+00 -1.79420364e+00</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">0.7253 5.9162 -4.5604</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5050</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.3634 -129.6172 -121.2001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5191 -0.9701 9.7750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.0302 -11.2236 -2.8066 2.5191 -0.9701 9.7750</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.9010 -19.4819 -18.0930 -6.7042 3.9522 -27.1898 -0.2310 -3.8289 -26.0924 5.7034</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7603.2295 -1579.6811 -864.7476 161.5068 -95.2658 148.6264 24.0034 -55.4828 -10.0930 -1586.5023 -1421.1410 -421.2561 17.9100 -28.8250 49.2307</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">-957.0830376</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.176E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.285E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.4310794,-8.3444758,-2.0866036,1.8728546,-0.7212712,7.2674834</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H24N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2853723 2.327618 -1.7942036</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="-1.78088608"
                        y3="-1.08328404"
                        z3="0.45077395">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000105284 0.000157658 -0.000100539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026269 -0.000185297 0.000074880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000019168 0.000008651 -0.000069175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000117671 0.000037061 -0.000079275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000326459 -0.000008105 -0.000041855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000286 0.000070022 0.000092842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012059 -0.000121505 0.000182603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024979 -0.000012765 -0.000061039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000090065 0.000024335 0.000014903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000036781 0.000040772 -0.000000199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014263 0.000012648 -0.000002133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000043260 -0.000010370 -0.000045767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000064384 -0.000060985 -0.000074308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011151 -0.000002222 -0.000037239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000057308 0.000125091 0.000094416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000350900 -0.000079172 0.000194702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000075103 -0.000060310 -0.000205680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000091054 0.000122600 -0.000017958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010197 -0.000185239 -0.000039625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000029030 0.000124148 -0.000131749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001170 -0.000005826 0.000001987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000030919 0.000002150 0.000007868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000034997 -0.000016241 -0.000017904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002196 -0.000005224 -0.000002614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001145 0.000000503 0.000002787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006669 -0.000013746 0.000013984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000032514 -0.000009649 0.000011423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000026300 -0.000029484 -0.000022424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003557 -0.000013007 0.000032130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000016421 0.000024434 -0.000026981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000026124 0.000069457 -0.000003454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003330 -0.000005097 0.000005316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000011425 0.000000205 -0.000004492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001484 -0.000002805 0.000004031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000031640 0.000042534 0.000058080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000048330 -0.000022034 0.000049750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000008853 -0.000011448 -0.000010069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000011503 -0.000002684 0.000009645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001169 0.000048716 0.000001483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000014140 0.000032260 0.000008453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000019319 0.000010418 0.000001614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000008889 -0.000032136 0.000052680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000021067 -0.000044989 0.000039958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000003682 -0.000013325 0.000038943</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.29589753"
                        y3="-2.49856015"
                        z3="1.5619993"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.35538917"
                        y3="-0.54694448"
                        z3="-1.26833472"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.44611354"
                        y3="-1.85415118"
                        z3="0.69084963"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.41810212"
                        y3="-0.97045158"
                        z3="-0.1551266"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.92604718"
                        y3="1.26406546"
                        z3="0.54223711"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.67573644"
                        y3="0.09512161"
                        z3="-0.50206085"/>
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                        id="a8"
                        x3="-1.79595398"
                        y3="1.38419528"
                        z3="0.33870789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.82134028"
                        y3="-0.03768727"
                        z3="-1.51707702"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.32904366"
                        y3="1.43431181"
                        z3="-0.04346702"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.18574939"
                        y3="1.51582601"
                        z3="1.000026"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.20848673"
                        y3="0.11729649"
                        z3="-0.85246849"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.26443279"
                        y3="-0.08681366"
                        z3="-1.1268084"/>
                  <atom elementType="C"
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                        x3="-5.71396299"
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                        z3="0.62526488"/>
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                        x3="-0.50463573"
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                        z3="0.72139196"/>
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                        id="a16"
                        x3="1.80350599"
                        y3="-1.18678243"
                        z3="-0.14302551"/>
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                        id="a17"
                        x3="3.83756494"
                        y3="-0.46467239"
                        z3="-1.29244956"/>
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                        x3="4.29611968"
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                        z3="-0.84651021"/>
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                        x3="4.00319136"
                        y3="2.71594044"
                        z3="0.80550527"/>
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                        y3="2.24551327"
                        z3="-0.33968424"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.99271512"
                        y3="1.40149975"
                        z3="1.10029261"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.74240792"
                        y3="-1.01647687"
                        z3="-2.02660944"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.6820186"
                        y3="0.74797244"
                        z3="-2.28886343"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.20508095"
                        y3="2.28358421"
                        z3="-0.75303605"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.31297522"
                        y3="0.70294872"
                        z3="1.74151104"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.24345758"
                        y3="2.4737403"
                        z3="1.55237261"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.99659489"
                        y3="0.07635654"
                        z3="-1.6291091"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.37691436"
                        y3="-0.73956935"
                        z3="-0.1710512"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.31186487"
                        y3="-0.56950255"
                        z3="-2.12027526"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.27705603"
                        y3="0.86616387"
                        z3="-1.22567308"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.8782481"
                        y3="0.72738736"
                        z3="1.33894429"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.80787294"
                        y3="2.50667055"
                        z3="1.18500596"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.52705283"
                        y3="1.52337672"
                        z3="-0.12402505"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.24855357"
                        y3="-1.2710083"
                        z3="-0.66135111"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.11751257"
                        y3="-0.63608934"
                        z3="-2.34520476"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.40548969"
                        y3="0.98383442"
                        z3="-1.02306222"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.82946046"
                        y3="1.67939236"
                        z3="-1.51451147"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.62057937"
                        y3="2.92541503"
                        z3="1.8201502"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.37253071"
                        y3="3.26345216"
                        z3="0.08192997"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.04265279"
                        y3="3.12716431"
                        z3="0.74026645"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.41435341"
                        y3="-0.59978714"
                        z3="1.45161784"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.31232245"
                        y3="0.77815879"
                        z3="2.56453021"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.76079627"
                        y3="0.61054576"
                        z3="1.50843782"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" 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 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N2O4/c1-11-4-6-14(7-5-11)10-16(13(18)20-14)12(17)19-9-8-15(2)3/h11H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,20,11,12,8,9,18,17,13,10,16,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s8s10;s9s10;s5s7;s10;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000212337</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-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(C14H24N2O4)]</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="-1.78089"
                        y3="-1.08328"
                        z3="0.45077"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2959"
                        y3="-2.49856"
                        z3="1.5620"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.35539"
                        y3="-0.54694"
                        z3="-1.26833"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.44611"
                        y3="-1.85415"
                        z3="0.69085"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.4181"
                        y3="-0.97045"
                        z3="-0.15513"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.92605"
                        y3="1.26406"
                        z3="0.54224"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.67574"
                        y3="0.09512"
                        z3="-0.50206"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.79595"
                        y3="1.3842"
                        z3="0.33871"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.82134"
                        y3="-0.03769"
                        z3="-1.51708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.32904"
                        y3="1.43431"
                        z3="-0.04347"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.18575"
                        y3="1.51583"
                        z3="1.00003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.20849"
                        y3="0.1173"
                        z3="-0.85247"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.26443"
                        y3="-0.08681"
                        z3="-1.12681"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.71396"
                        y3="1.55727"
                        z3="0.62527"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.50464"
                        y3="-1.61804"
                        z3="0.72139"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.80351"
                        y3="-1.18678"
                        z3="-0.14303"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.83757"
                        y3="-0.46467"
                        z3="-1.29245"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.29612"
                        y3="0.9312"
                        z3="-0.84651"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.00319"
                        y3="2.71594"
                        z3="0.80551"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.65111"
                        y3="0.47121"
                        z3="1.55977"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.62263"
                        y3="2.24551"
                        z3="-0.33968"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.99272"
                        y3="1.4015"
                        z3="1.10029"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.74241"
                        y3="-1.01648"
                        z3="-2.02661"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.68202"
                        y3="0.74797"
                        z3="-2.28886"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.20508"
                        y3="2.28358"
                        z3="-0.75304"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.31298"
                        y3="0.70295"
                        z3="1.74151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.24346"
                        y3="2.47374"
                        z3="1.55237"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.9966"
                        y3="0.07636"
                        z3="-1.62911"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.37691"
                        y3="-0.73957"
                        z3="-0.17105"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.31187"
                        y3="-0.5695"
                        z3="-2.12027"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.27706"
                        y3="0.86616"
                        z3="-1.22567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.87825"
                        y3="0.72739"
                        z3="1.33894"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.80787"
                        y3="2.50667"
                        z3="1.18501"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.52705"
                        y3="1.52338"
                        z3="-0.12403"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.24855"
                        y3="-1.27101"
                        z3="-0.66135"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.11751"
                        y3="-0.63609"
                        z3="-2.3452"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.40549"
                        y3="0.98383"
                        z3="-1.02306"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.82946"
                        y3="1.67939"
                        z3="-1.51451"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.62058"
                        y3="2.92542"
                        z3="1.82015"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.37253"
                        y3="3.26345"
                        z3="0.08193"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.04265"
                        y3="3.12716"
                        z3="0.74027"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.41435"
                        y3="-0.59979"
                        z3="1.45162"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.31232"
                        y3="0.77816"
                        z3="2.56453"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.7608"
                        y3="0.61055"
                        z3="1.50844"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" 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 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C14H24N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H24N2O4/c1-11-4-6-14(7-5-11)10-16(13(18)20-14)12(17)19-9-8-15(2)3/h11H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,20,11,12,8,9,18,17,13,10,16,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s8s10;s9s10;s5s7;s10;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;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-24881.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=000212337-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000212337</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 16 16 14 14 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 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 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 0 0 2 2 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">0.000397 0.000107 0.111132 0.026112</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.309140e-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">1678.2433816193</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">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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="-1.780886"
                                 y3="-1.083284"
                                 z3="0.450774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.295898"
                                 y3="-2.49856"
                                 z3="1.561999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.355389"
                                 y3="-0.546944"
                                 z3="-1.268335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.446114"
                                 y3="-1.854151"
                                 z3="0.69085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.418102"
                                 y3="-0.970452"
                                 z3="-0.155127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.926047"
                                 y3="1.264065"
                                 z3="0.542237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.675736"
                                 y3="0.095122"
                                 z3="-0.502061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.795954"
                                 y3="1.384195"
                                 z3="0.338708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.82134"
                                 y3="-0.037687"
                                 z3="-1.517077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.329044"
                                 y3="1.434312"
                                 z3="-0.043467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.185749"
                                 y3="1.515826"
                                 z3="1.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.208487"
                                 y3="0.117296"
                                 z3="-0.852468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.264433"
                                 y3="-0.086814"
                                 z3="-1.126808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.713963"
                                 y3="1.557271"
                                 z3="0.625265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.504636"
                                 y3="-1.618038"
                                 z3="0.721392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.803506"
                                 y3="-1.186782"
                                 z3="-0.143026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.837565"
                                 y3="-0.464672"
                                 z3="-1.29245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.29612"
                                 y3="0.931199"
                                 z3="-0.84651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.003191"
                                 y3="2.71594"
                                 z3="0.805505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.651115"
                                 y3="0.471214"
                                 z3="1.559772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.62263"
                                 y3="2.245513"
                                 z3="-0.339684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.992715"
                                 y3="1.4015"
                                 z3="1.100293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.742408"
                                 y3="-1.016477"
                                 z3="-2.026609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.682019"
                                 y3="0.747972"
                                 z3="-2.288863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.205081"
                                 y3="2.283584"
                                 z3="-0.753036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.312975"
                                 y3="0.702949"
                                 z3="1.741511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.243458"
                                 y3="2.47374"
                                 z3="1.552373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.996595"
                                 y3="0.076357"
                                 z3="-1.629109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.376914"
                                 y3="-0.739569"
                                 z3="-0.171051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.311865"
                                 y3="-0.569503"
                                 z3="-2.120275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.277056"
                                 y3="0.866164"
                                 z3="-1.225673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.878248"
                                 y3="0.727387"
                                 z3="1.338944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.807873"
                                 y3="2.506671"
                                 z3="1.185006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.527053"
                                 y3="1.523377"
                                 z3="-0.124025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.248554"
                                 y3="-1.271008"
                                 z3="-0.661351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.117513"
                                 y3="-0.636089"
                                 z3="-2.345205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.40549"
                                 y3="0.983834"
                                 z3="-1.023062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.82946"
                                 y3="1.679392"
                                 z3="-1.514511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.620579"
                                 y3="2.925415"
                                 z3="1.82015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.372531"
                                 y3="3.263452"
                                 z3="0.08193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.042653"
                                 y3="3.127164"
                                 z3="0.740266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.414353"
                                 y3="-0.599787"
                                 z3="1.451618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.312322"
                                 y3="0.778159"
                                 z3="2.56453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.760796"
                                 y3="0.610546"
                                 z3="1.508438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" 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 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O4/c1-11-4-6-14(7-5-11)10-16(13(18)20-14)12(17)19-9-8-15(2)3/h11H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,20,11,12,8,9,18,17,13,10,16,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s8s10;s9s10;s5s7;s10;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;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 2.333027 0.000000 4.511293 4.341534 0.000000 4.303417 2.948354 2.356995 0.000000 2.283724 2.406955 2.274131 2.368424 0.000000 6.171507 5.746484 3.004146 3.454788 4.217234 0.000000 1.519076 3.590471 4.153239 4.712998 2.374862 5.816954 0.000000 2.470069 4.338478 4.852374 5.348461 3.269599 5.726880 1.543714 0.000000 2.459320 4.681289 5.207662 5.993376 3.635786 7.173741 1.536328 2.552862 0.000000 3.616030 5.857582 7.078653 7.566768 5.322664 8.277594 3.007288 2.562248 2.571280 0.000000 3.005111 4.978187 6.332827 6.570405 4.528101 7.130960 2.560235 1.544732 2.980269 1.550047 0.000000 3.005508 5.289679 6.610494 7.110003 4.803624 8.332522 2.556972 2.973928 1.545931 1.550338 2.536457 0.000000 2.404443 3.612090 2.663685 3.711391 1.480147 4.708578 1.554087 2.580148 2.586986 4.473088 3.952969 3.958849 0.000000 4.740472 6.832471 8.551484 8.844714 6.678369 9.644825 4.440273 3.932285 3.937104 1.542829 2.556175 2.554150 5.955682 0.000000 1.409968 1.235116 3.644996 2.960339 1.427970 5.288626 2.408989 3.290494 3.588227 4.952570 4.133655 4.382571 2.412092 6.101550 0.000000 3.634718 3.005889 1.407227 1.246465 1.402244 3.313822 3.725226 4.449506 4.959600 6.669949 5.788206 6.192575 2.540498 8.039430 2.502143 0.000000 5.915108 5.419418 1.484653 2.792896 3.638962 2.522387 5.597729 6.149433 6.676360 8.477004 7.648840 8.079061 4.122693 9.949752 4.923466 2.445407 0.000000 6.532311 6.216976 2.475738 3.680241 4.374164 1.475253 6.039928 6.222806 7.214336 8.677065 7.728509 8.543466 4.681192 10.137053 5.657224 3.345722 1.535445 0.000000 6.929321 6.800401 4.202675 4.829427 5.231172 1.477566 6.389728 5.968377 7.716934 8.472866 7.291020 8.771173 5.459110 9.787649 6.253874 4.579254 3.813809 2.449543 0.000000 6.709469 5.769965 3.782221 3.320298 4.789330 1.479768 6.664956 6.624895 8.097133 9.172851 7.925968 9.188945 5.629540 10.463635 5.625800 3.709090 3.110131 2.475439 2.455101 0.000000 3.425019 5.280421 4.948216 5.867190 3.813277 5.703406 2.157167 1.110012 2.834813 2.840857 2.184172 3.388054 2.811408 4.259555 4.159666 4.853631 6.169813 6.084069 5.760436 6.790872 0.000000 2.686492 3.988633 4.540554 4.753152 3.031937 4.952225 2.177310 1.107025 3.502250 3.527089 2.198300 3.975380 2.775870 4.747641 3.082109 4.007979 5.704334 5.655352 5.174334 5.738412 1.784008 0.000000 2.658273 4.589127 5.175227 5.916675 3.673335 7.501209 2.167415 3.500532 1.106292 3.529396 3.971099 2.193954 2.795403 4.742020 3.594580 4.923639 6.643758 7.397767 8.213094 8.351020 3.839296 4.322679 0.000000 3.416307 5.573390 5.300355 6.476688 4.137217 7.207497 2.152087 2.844999 1.110101 2.868023 3.414694 2.188855 2.809264 4.282498 4.404615 5.335525 6.705842 7.128000 7.624962 8.286341 2.676608 3.842815 1.784854 0.000000 4.319917 6.596211 7.163602 7.965178 5.685074 8.296529 3.354093 2.793689 2.808344 1.113606 2.168344 2.168571 4.613805 2.168864 5.575830 6.965534 8.516339 8.608606 8.366105 9.330915 2.615600 3.812112 3.827767 2.652657 0.000000 2.684013 4.402799 6.538483 6.388251 4.507598 7.359113 2.843171 2.175616 3.377668 2.180237 1.107590 2.806004 4.259646 2.782196 3.783436 5.770697 7.854838 8.040415 7.645556 7.969533 3.093241 2.506540 4.180993 4.079712 3.084968 0.000000 4.000632 5.780309 6.959024 7.200284 5.308958 7.340674 3.512303 2.180679 3.988355 2.192171 1.107256 3.502480 4.754896 2.793356 4.993428 6.461087 8.177296 8.060974 7.289060 8.144596 2.501809 2.533756 5.024120 4.248362 2.505152 1.782220 0.000000 4.001433 6.237782 7.387173 8.031375 5.708535 9.259532 3.506949 3.978297 2.181122 2.191786 3.501940 1.107231 4.761543 2.791044 5.345421 7.074273 8.857112 9.364709 9.689731 10.168736 4.213252 5.023614 2.536464 2.498720 2.503168 3.819460 4.352328 0.000000 2.691499 4.769927 6.823858 6.966985 4.800598 8.571026 2.846514 3.381062 2.173530 2.178148 2.806618 1.107662 4.272243 2.774400 4.069730 6.196642 8.295226 8.858286 9.117037 9.271842 4.065124 4.201582 2.488249 3.093635 3.083454 2.621205 3.818412 1.782042 0.000000 3.005376 4.157001 2.800099 4.142366 2.134343 5.330182 2.218217 3.473623 2.635174 4.946325 4.726953 4.154839 1.105538 6.422135 3.035071 2.960632 4.232500 5.010799 6.162307 6.265541 3.579515 3.836726 2.473075 2.716945 5.016630 5.053631 5.598563 4.754479 4.511432 0.000000 3.293319 4.406899 2.513595 3.972151 2.130521 4.074183 2.220702 2.648210 3.240667 4.789213 4.167351 4.562914 1.100523 6.308400 3.251671 2.777906 3.801685 4.037434 4.629410 5.200681 2.509260 2.703520 3.647328 3.146501 4.724618 4.660380 4.764017 5.347705 5.034883 1.791167 0.000000 4.566810 6.451288 8.730097 8.739529 6.690211 9.851242 4.631432 4.254056 4.252867 2.193362 2.825960 2.821808 6.185287 1.106813 5.895600 8.054168 10.136186 10.408435 10.093648 10.534794 4.820040 4.937592 4.919502 4.835006 3.098002 2.596783 3.168189 3.163936 2.585739 6.680774 6.669654 0.000000 5.444584 7.454953 9.054407 9.348222 7.255970 9.833942 5.073098 4.251078 4.763863 2.201371 2.809186 3.523982 6.542200 1.106115 6.734425 8.563782 10.392360 10.425922 9.820631 10.661799 4.461966 4.941085 5.667814 4.993170 2.524820 3.128518 2.590804 3.805764 3.797974 7.112934 6.747518 1.787317 0.000000 5.445289 7.605652 9.192032 9.622341 7.379385 10.477521 5.071302 4.755711 4.255564 2.201287 3.525317 2.807747 6.543600 1.106210 6.844905 8.760339 10.618044 10.863413 10.638246 11.353134 4.961991 5.669454 4.939051 4.480186 2.522920 3.805736 3.807295 2.588715 3.121896 6.855197 6.923977 1.787408 1.788197 0.000000 6.134021 5.205979 2.115838 2.327508 3.875430 2.824753 6.081850 6.677297 7.227499 9.015305 8.111441 8.572366 4.688925 10.435818 4.962381 2.500803 1.103347 2.210489 4.255305 2.851452 6.851291 6.141383 7.127571 7.399859 9.171013 8.176000 8.663369 9.392802 8.655722 4.839214 4.545191 10.514128 10.900074 11.144999 0.000000 6.542828 6.181686 2.067045 3.673538 4.312062 3.461873 6.123200 6.801031 7.013670 8.996048 8.316186 8.492239 4.581227 10.502021 5.633161 3.241525 1.102746 2.175863 4.601754 4.093861 6.728669 6.491352 6.877842 6.939196 8.962425 8.585244 8.890784 9.169915 8.768862 4.435585 4.273082 10.739984 10.993299 11.086195 1.804344 0.000000 7.621625 7.163479 3.421485 4.444048 5.426471 2.171967 7.155768 7.339993 8.304715 9.794064 8.842245 9.654457 5.771055 11.255578 6.688980 4.296548 2.151541 1.124563 2.882758 2.739141 7.173096 6.754266 8.449650 8.189364 9.701821 9.150595 9.146419 10.459167 9.969527 6.025353 5.133783 11.531157 11.529705 11.978521 2.560009 2.455829 0.000000 6.555205 6.628633 2.681429 4.388985 4.528461 2.100485 5.817401 5.930164 6.868880 8.293686 7.454046 8.215049 4.475462 9.781129 5.886994 3.768344 2.155548 1.106250 2.546976 3.403825 5.605889 5.492522 7.121756 6.623181 8.093129 7.910088 7.750028 8.971182 8.660302 4.751321 3.655727 10.163076 10.042409 10.450605 3.099739 2.476788 1.791422 0.000000 6.864451 6.695143 4.816298 5.049647 5.416212 2.118126 6.438492 5.823131 7.836796 8.300178 6.998975 8.736286 5.731614 9.509639 6.234391 4.905709 4.607391 3.397695 1.104435 2.674491 5.711251 4.911516 8.415680 7.832496 8.262820 7.281463 6.884092 9.709285 9.019805 6.573090 4.969577 9.761690 9.459094 10.426887 4.915503 5.502857 3.878079 3.565974 0.000000 6.751879 6.989189 4.168562 5.236305 5.168248 2.125044 5.988686 5.505523 7.198498 7.916801 6.848951 8.260946 5.090465 9.261244 6.266600 4.724090 4.000511 2.674775 1.105017 3.408135 5.115231 4.853792 7.756043 6.971791 7.686190 7.348903 6.823281 9.117428 8.725943 5.754652 4.127806 9.674121 9.277355 10.053459 4.677736 4.653214 3.248167 2.294919 1.788073 0.000000 8.023239 7.798983 4.975433 5.617647 6.243289 2.181092 7.474852 7.068645 8.772358 9.555558 8.388712 9.857976 6.479258 10.871181 7.299980 5.466480 4.299472 2.810237 1.119751 2.806949 6.809523 6.287543 9.242972 8.631728 9.405433 8.757615 8.351414 10.756759 10.223031 7.107665 5.629205 11.197474 10.877349 11.712268 4.683913 4.953593 2.799078 2.941411 1.796983 1.800358 0.000000 6.294160 5.079763 3.411784 2.454824 4.323083 2.130578 6.433424 6.613824 7.841196 9.100540 7.901981 8.954127 5.366792 10.388385 5.076073 3.115120 2.807285 2.763926 3.403022 1.102178 6.910113 5.776241 7.968119 8.134258 9.352485 7.841732 8.252199 9.925421 8.940860 5.924228 5.141413 10.378426 10.687145 11.256325 2.223211 3.808582 3.100685 3.786116 3.632209 4.229191 3.845900 0.000000 6.712683 5.742617 4.502926 3.731282 5.061534 2.115415 6.762201 6.529364 8.259192 9.050160 7.694991 9.204173 5.943134 10.241785 5.687003 4.181628 4.079990 3.414510 2.635285 1.103873 6.768400 5.538588 8.606305 8.513351 9.263838 7.669952 7.809563 10.234015 9.235244 6.719129 5.536854 10.264130 10.359015 11.192664 3.822232 5.113076 3.756080 4.205229 2.375567 3.636371 3.062539 1.774181 0.000000 7.801582 6.808300 4.543902 4.210736 5.814756 2.174152 7.720737 7.685784 9.122884 10.241673 9.006591 10.256889 6.613185 11.547570 6.696392 4.649502 3.563690 2.791751 2.831250 1.119572 7.784835 6.811909 9.351376 9.258483 10.355290 9.077234 9.195108 11.218334 10.364201 7.171979 6.132871 11.640864 11.727489 12.429378 3.245783 4.370932 2.583424 3.743088 3.168014 3.844040 2.727487 1.811365 1.800417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H24N2O4</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="1.818777"
                                 y3="-1.240169"
                                 z3="-0.549174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.261706"
                                 y3="-2.500614"
                                 z3="-1.744927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.265532"
                                 y3="-0.691248"
                                 z3="1.286275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.438651"
                                 y3="-1.82677"
                                 z3="-0.771891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.364238"
                                 y3="-1.094338"
                                 z3="0.105482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.791592"
                                 y3="1.32245"
                                 z3="-0.338855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.775295"
                                 y3="-0.141843"
                                 z3="0.49934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.933174"
                                 y3="1.207098"
                                 z3="-0.234476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.930556"
                                 y3="-0.402077"
                                 z3="1.478091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.471956"
                                 y3="1.128718"
                                 z3="0.102508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.316526"
                                 y3="1.34015"
                                 z3="-0.908889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.312134"
                                 y3="-0.245397"
                                 z3="0.802373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.36789"
                                 y3="-0.321131"
                                 z3="1.133575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.849977"
                                 y3="1.253936"
                                 z3="-0.579915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.518284"
                                 y3="-1.701564"
                                 z3="-0.838727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.757132"
                                 y3="-1.255958"
                                 z3="0.101825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.742733"
                                 y3="-0.554837"
                                 z3="1.345141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.152676"
                                 y3="0.889713"
                                 z3="1.024497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.815385"
                                 y3="2.793059"
                                 z3="-0.480087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.563345"
                                 y3="0.645081"
                                 z3="-1.404352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.804728"
                                 y3="2.01506"
                                 z3="0.51574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.119382"
                                 y3="1.318211"
                                 z3="-0.976703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.820992"
                                 y3="-1.416091"
                                 z3="1.906642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.834557"
                                 y3="0.321488"
                                 z3="2.314489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.392839"
                                 y3="1.920214"
                                 z3="0.881863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.39984"
                                 y3="0.587424"
                                 z3="-1.717108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.403388"
                                 y3="2.33774"
                                 z3="-1.381419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.11011"
                                 y3="-0.380719"
                                 z3="1.557941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.435816"
                                 y3="-1.048487"
                                 z3="0.049603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.411799"
                                 y3="-0.886138"
                                 z3="2.082814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.133867"
                                 y3="0.640282"
                                 z3="1.320861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.970081"
                                 y3="0.480552"
                                 z3="-1.362531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.972554"
                                 y3="2.242282"
                                 z3="-1.0612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.672762"
                                 y3="1.12695"
                                 z3="0.148507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.195153"
                                 y3="-1.289707"
                                 z3="0.65764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.012667"
                                 y3="-0.802323"
                                 z3="2.385301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.256185"
                                 y3="0.969741"
                                 z3="1.225755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.646355"
                                 y3="1.561497"
                                 z3="1.742923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.440776"
                                 y3="3.071365"
                                 z3="-1.481081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.152276"
                                 y3="3.254134"
                                 z3="0.274073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.836618"
                                 y3="3.236757"
                                 z3="-0.361519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.367453"
                                 y3="-0.439445"
                                 z3="-1.389317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.228505"
                                 y3="1.021298"
                                 z3="-2.386634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.665704"
                                 y3="0.821856"
                                 z3="-1.320714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" 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 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O4/c1-11-4-6-14(7-5-11)10-16(13(18)20-14)12(17)19-9-8-15(2)3/h11H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,20,11,12,8,9,18,17,13,10,16,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s8s10;s9s10;s5s7;s10;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;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">0.6231670 0.1598769 0.1478459</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= 12271 LenP2D= 38403.</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= 1.64D-03 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">-956.558340633463</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.685760930980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127420297517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.779352961365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093592030385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.949651279958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.829701681407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.035824820551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.086173540593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.079148088281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043323267730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082789627049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003641538769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082871483176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081856127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082901994021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030510845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082906972586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004978565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082927813283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020840697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082929446957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001633673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082928196857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001250100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082929888725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001691868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082929937626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082929938458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082929938595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082929938655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.082929938639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-957.082929939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.525097963386e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.590456202577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.002620094680e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206542 IEndB=      206542 NGot=   402653184 MDV=   402525035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525035 LenY=   402463090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 402652492 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 750000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.32D-14 1.00D-09 XBig12= 1.99D+02 6.73D+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= 1.32D-14 1.00D-09 XBig12= 5.43D+01 1.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.06D-01 2.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.81D-05 3.87D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.05D-09 8.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.67D-13 6.49D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.89D-16 1.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</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 176.53 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">216.505 5.963 156.315 -1.705 7.794 156.780</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">298.585 12.489 262.549 6.287 45.594 288.922</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">PT4996.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-18T18:11:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.80740 -18.80208 -18.75643 -18.75470 -14.06364 -13.99574 -10.05711 -10.05263 -9.98199 -9.95945 -9.95614 -9.93340 -9.91576 -9.90939 -9.90778 -9.90433 -9.90382 -9.89437 -9.89341 -9.88248 -1.02573 -1.00767 -0.94489 -0.93572 -0.87403 -0.84029 -0.77120 -0.71798 -0.70263 -0.68303 -0.66027 -0.63695 -0.63223 -0.60097 -0.58296 -0.56593 -0.54838 -0.52455 -0.51338 -0.49398 -0.47400 -0.45934 -0.44430 -0.44075 -0.42661 -0.42182 -0.41517 -0.40469 -0.40037 -0.39798 -0.38769 -0.38134 -0.37874 -0.37273 -0.36587 -0.36259 -0.35594 -0.35190 -0.34945 -0.34609 -0.33347 -0.32694 -0.32461 -0.31828 -0.31488 -0.31077 -0.30873 -0.29957 -0.27867 -0.27373 -0.27122 -0.25501 -0.24903 -0.24375 -0.23813 -0.22416 -0.16694</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.04829 0.01132 0.02846 0.04268 0.06091 0.07204 0.07963 0.08840 0.08920 0.10054 0.10145 0.10914 0.11434 0.11501 0.11933 0.12359 0.12668 0.12702 0.13497 0.13890 0.14116 0.14414 0.15448 0.15835 0.16170 0.16318 0.16538 0.16838 0.17279 0.17606 0.18061 0.18578 0.19103 0.19511 0.19730 0.20226 0.20518 0.21557 0.22050 0.22146 0.23002 0.23213 0.23721 0.24187 0.24420 0.25020 0.25622 0.27441 0.27462 0.27766 0.29076 0.29461 0.30519 0.30813 0.31910 0.32621 0.32825 0.33180 0.33795 0.34146 0.34486 0.35331 0.35734 0.36708 0.36914 0.37316 0.37797 0.37877 0.38649 0.39940 0.40882 0.41741 0.43117 0.43551 0.44707 0.45869 0.46371 0.47641 0.48599 0.49339 0.50211 0.51822 0.52318 0.54494 0.55587 0.57032 0.58146 0.61773 0.63405 0.65569 0.68338 0.70605 0.72368 0.73233 0.74909 0.75759 0.77997 0.78677 0.79773 0.80588 0.81852 0.84020 0.84573 0.85947 0.88767 0.88907 0.89649 0.90441 0.90556 0.93368 0.93918 0.95438 0.97161 0.98233 0.98702 1.00126 1.00375 1.01436 1.02832 1.02852 1.04401 1.06055 1.07435 1.07522 1.09565 1.10478 1.12343 1.13445 1.14142 1.15005 1.16534 1.16927 1.18166 1.19094 1.19813 1.20175 1.22960 1.23748 1.25266 1.27692 1.30373 1.35223 1.39333 1.42487 1.45895 1.47138 1.50831 1.64927 1.70823 1.75389 1.78969 22.33950 22.39493 22.45214 22.48587 22.54520 22.54927 22.59364 22.60399 22.61656 22.62037 22.64843 22.66705 22.67897 22.69216 31.46843 31.51828 41.50767 41.52428 41.55153 41.56535</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 O O N N 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">-0.280798 -0.179450 -0.290454 -0.234551 -0.253888 -0.094989 0.433536 -0.495782 -0.512212 0.013785 -0.422839 -0.429111 -0.471468 -0.745285 0.246724 0.339467 -0.315161 -0.305167 -0.607139 -0.633231 0.202991 0.228245 0.220380 0.203296 0.190693 0.227356 0.197887 0.197423 0.226686 0.256801 0.256333 0.216600 0.213933 0.213107 0.250292 0.222489 0.181075 0.217116 0.226495 0.218974 0.190649 0.272956 0.223087 0.183151</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 O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.280798 -0.179450 -0.290454 -0.234551 -0.253888 -0.094989 0.433536 -0.064545 -0.088535 0.204478 0.002405 -0.005002 0.041666 -0.101646 0.246724 0.339467 0.157620 0.093023 0.028979 0.045962</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.64765635e-01 2.17968073e+00 1.98505539e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16504852e+02 5.96303714e+00 1.56315223e+02 -1.70483480e+00 7.79367332e+00 1.56780112e+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">-13.9843 -4.4263 -0.0006 -0.0001 0.0005 5.7460 13.1686 23.7430 42.5694</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">12.5911 23.5864 42.5222 54.6347 62.7366 83.8730 93.0836 107.1277 154.4507 181.3395 198.7670 209.9559 212.6416 215.6624 230.7975 246.1746 260.5700 265.1607 300.0664 304.4195 317.3998 344.0357 363.5682 396.1403 420.1474 423.9781 426.0167 454.6378 483.1945 525.1228 544.7381 564.4020 646.2956 670.3954 688.4996 708.2262 745.2634 754.1815 765.9002 773.4639 795.8142 832.4480 869.8394 900.1224 928.6153 931.0046 943.7009 945.3496 953.5664 979.9043 999.8723 1024.9880 1034.9264 1038.8299 1061.4351 1076.9010 1087.5956 1092.7778 1097.3097 1102.7097 1131.7591 1136.8827 1152.2097 1161.9064 1170.4847 1177.0918 1192.0755 1210.6703 1247.3602 1248.5227 1267.3676 1269.6148 1276.4231 1281.3560 1298.3308 1308.1665 1309.0388 1330.3040 1346.2115 1349.1934 1353.1470 1363.5261 1369.2174 1370.9456 1389.8519 1419.9144 1438.0679 1443.0057 1453.7615 1454.6420 1455.8920 1459.0150 1467.0303 1469.4511 1469.5373 1476.7013 1477.5212 1484.2724 1484.5058 1489.3180 1649.9914 1740.3048 2815.3538 2854.6788 2868.9030 2933.9894 2966.6651 2969.1996 2972.9967 2984.2466 2988.0222 3005.5086 3018.7310 3025.0512 3033.6244 3035.3247 3039.2214 3041.6064 3045.7500 3050.0820 3065.5680 3067.4287 3078.3632 3092.7484 3095.7920 3104.4057</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.1401 3.9099 3.9056 3.3667 3.7860 3.9573 5.2588 4.0448 4.0744 2.6275 1.5247 1.8358 1.6365 2.9965 1.3309 1.8788 3.3589 2.6077 3.2824 2.2791 3.3682 2.3332 2.0858 2.6155 2.0175 2.2770 2.6268 4.7844 3.4281 3.4939 3.0809 3.9875 3.6931 9.0142 6.1054 10.2868 4.2672 3.8070 3.2849 1.6142 3.7648 3.2099 2.4991 2.0527 1.5283 2.4980 2.1057 1.9048 1.8632 1.5588 3.7816 3.2880 1.6129 1.5556 1.8233 1.9144 1.8840 1.4836 1.3167 3.9167 2.6211 1.4857 1.7334 2.7563 2.6949 2.5867 1.9008 1.5744 1.4611 1.4287 1.4000 2.0937 1.7579 1.6131 1.8747 1.2834 1.3554 1.5860 1.4731 1.7796 1.5537 1.4294 1.5749 1.3908 1.2189 1.1413 1.1257 1.0856 1.0936 1.0954 1.0844 1.0727 1.0976 1.0739 1.0745 1.0515 1.0571 1.0558 1.0769 1.0493 10.8648 12.4440 1.0703 1.0564 1.0564 1.0827 1.0624 1.0359 1.0624 1.0601 1.0614 1.0654 1.0729 1.0825 1.0977 1.0624 1.0983 1.0744 1.1030 1.1028 1.0993 1.0993 1.1010 1.0999 1.1012 1.1068</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0004 0.0013 0.0042 0.0059 0.0088 0.0164 0.0268 0.0273 0.0573 0.0509 0.0355 0.0477 0.0436 0.0821 0.0418 0.0671 0.1344 0.1080 0.1741 0.1244 0.1999 0.1627 0.1624 0.2418 0.2098 0.2412 0.2809 0.5827 0.4716 0.5677 0.5387 0.7484 0.9089 2.3869 1.7052 3.0400 1.3964 1.2758 1.1353 0.5690 1.4048 1.3106 1.1141 0.9799 0.7765 1.2757 1.1049 1.0030 0.9982 0.8819 2.2275 2.0353 1.0179 0.9891 1.2103 1.3080 1.3130 1.0438 0.9341 2.8061 1.9781 1.1314 1.3559 2.1924 2.1754 2.1117 1.5915 1.3596 1.3394 1.3122 1.3249 1.9885 1.6875 1.5604 1.8619 1.2940 1.3684 1.6537 1.5730 1.9086 1.6762 1.5657 1.7396 1.5401 1.3873 1.3558 1.3716 1.3318 1.3618 1.3656 1.3542 1.3454 1.3918 1.3662 1.3671 1.3510 1.3596 1.3704 1.3982 1.3713 17.4275 22.2055 4.9981 5.0720 5.1227 5.4911 5.5089 5.3810 5.5327 5.5625 5.5836 5.6701 5.7603 5.8365 5.9519 5.7668 5.9774 5.8564 6.0286 6.0448 6.0866 6.0940 6.1470 6.1984 6.2183 6.2844</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.8960 0.2267 1.7044 0.8787 0.5490 1.3916 1.1005 0.4122 0.5082 1.4937 0.6648 0.5396 0.2507 1.1545 1.2144 0.4755 0.6252 0.0901 3.7837 0.3601 3.3291 16.2722 7.6492 6.3946 0.2986 5.5457 0.7386 0.4490 0.4053 7.2738 4.2328 1.8846 5.6554 3.8107 30.5254 36.2295 0.9292 11.4725 6.9478 0.4442 19.6018 6.0772 29.0679 18.5452 10.8625 172.3820 53.6200 17.8568 11.2487 26.8635 359.5883 5.2018 5.0659 16.4853 18.6374 33.4029 1.5195 5.9825 1.7600 54.5614 48.8584 6.2946 6.8340 59.2955 31.7858 99.8987 9.4576 17.9054 40.6256 2.5921 28.2276 255.6624 13.0866 0.5784 161.9638 7.4516 1.2722 10.6157 2.9959 27.5760 32.4314 77.1616 12.2814 6.5861 9.6568 3.1230 3.7585 7.8698 12.9414 14.4868 5.1970 8.8981 34.6329 27.9706 7.2880 14.7324 9.9823 11.8452 13.2575 24.8613 173.8089 561.0924 104.4013 74.7239 265.9914 26.8855 5.8068 38.1688 42.2768 41.8691 30.2317 24.0016 37.3360 22.5075 47.6544 52.1958 11.2543 16.8410 0.7736 44.6228 72.9493 44.4652 30.9696 11.8563 22.3176 9.4052</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">8 8 8 8 7 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="16632">0.00 0.06 -0.05 -0.03 0.11 -0.06 0.03 0.08 0.02 0.00 0.01 0.06 0.01 0.06 -0.01 -0.13 -0.06 -0.04 0.04 0.02 -0.01 0.09 0.04 0.05 0.03 -0.07 -0.02 0.09 -0.07 0.05 0.09 0.02 0.06 0.03 -0.10 -0.02 0.03 0.04 -0.01 0.09 -0.10 0.05 -0.01 0.08 -0.04 0.01 0.05 0.02 0.03 0.03 0.06 -0.04 0.00 0.00 -0.20 -0.07 -0.12 -0.15 -0.15 0.03 0.12 0.01 0.09 0.09 0.11 0.06 -0.01 -0.09 -0.06 0.06 -0.11 0.01 0.12 -0.10 0.08 0.06 0.06 0.02 0.13 0.04 0.11 0.03 -0.16 -0.02 0.00 -0.07 -0.05 0.02 0.04 -0.01 0.05 0.05 -0.01 0.05 -0.07 0.01 0.13 -0.08 0.09 0.09 -0.17 0.04 0.03 -0.02 0.11 0.08 0.08 0.08 -0.03 -0.03 0.05 -0.02 0.06 -0.06 -0.27 -0.10 -0.16 -0.18 0.00 -0.18 -0.21 -0.11 -0.09 -0.10 -0.14 0.08 -0.22 -0.19 0.00 -0.15 -0.20 0.08 -0.05 0.06 -0.06 -0.08 0.09 -0.07 0.00 -0.02 0.07 -0.04 -0.04 0.09 -0.03 -0.02 0.03 0.11 -0.07 -0.05 -0.02 -0.01 0.01 -0.04 0.04 0.09 0.01 -0.08 -0.04 -0.03 0.02 0.02 -0.06 0.09 0.07 -0.01 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                             dictRef="cc:moi.eigenvectors"
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                             units="nonsi:hartree">-956.762702</scalar>
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               <property>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N2O4/c1-11-4-6-14(7-5-11)10-16(13(18)20-14)12(17)19-9-8-15(2)3/h11H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,20,11,12,8,9,18,17,13,10,16,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s8s10;s9s10;s5s7;s10;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
