<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251782</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.31401"
                        y3="-3.23266"
                        z3="0.40664"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.7693"
                        y3="0.65538"
                        z3="-1.03704"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.13905"
                        y3="-0.05937"
                        z3="-0.81745"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.3606"
                        y3="-1.43958"
                        z3="-0.56883"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.64184"
                        y3="-0.58522"
                        z3="0.49538"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.5718"
                        y3="3.1030"
                        z3="0.12857"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.62766"
                        y3="0.39452"
                        z3="0.30519"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.67855"
                        y3="0.99295"
                        z3="-0.03625"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.36325"
                        y3="2.36412"
                        z3="0.22821"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.36605"
                        y3="-1.97895"
                        z3="0.03765"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.05428"
                        y3="-0.16816"
                        z3="0.32389"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.32102"
                        y3="0.01573"
                        z3="-0.02021"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09981"
                        y3="0.92836"
                        z3="-0.28267"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.92688"
                        y3="1.77645"
                        z3="0.56561"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.95272"
                        y3="2.75517"
                        z3="0.52868"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.60568"
                        y3="2.22878"
                        z3="-0.17725"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.47257"
                        y3="-2.71364"
                        z3="1.06199"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.42483"
                        y3="0.14705"
                        z3="-1.13717"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.80459"
                        y3="-0.30769"
                        z3="-0.55263"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.0039"
                        y3="-1.20951"
                        z3="-1.07574"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.35715"
                        y3="-1.89254"
                        z3="0.2294"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8771"
                        y3="-2.01113"
                        z3="-0.96403"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.32502"
                        y3="-2.52786"
                        z3="-0.07788"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.25907"
                        y3="0.72886"
                        z3="0.95774"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.72211"
                        y3="-0.96468"
                        z3="0.72339"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.03082"
                        y3="-1.01112"
                        z3="-0.26132"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.95156"
                        y3="2.05586"
                        z3="0.81492"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.19426"
                        y3="3.79608"
                        z3="0.72894"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.64939"
                        y3="4.09245"
                        z3="0.26674"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.63111"
                        y3="2.54906"
                        z3="-0.30385"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.17926"
                        y3="-2.06752"
                        z3="1.90889"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.96493"
                        y3="-3.62469"
                        z3="1.44934"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.77349"
                        y3="0.92502"
                        z3="-1.57434"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.41791"
                        y3="-0.75002"
                        z3="-1.77849"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.34589"
                        y3="-2.50977"
                        z3="0.21175"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.12007"
                        y3="0.85224"
                        z3="-1.92643"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.48794"
                        y3="-1.88567"
                        z3="-1.78113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.86628"
                        y3="-0.71659"
                        z3="-1.55913"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.12007"
                        y3="-2.66569"
                        z3="0.08555"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.73452"
                        y3="-1.17765"
                        z3="0.97077"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.47288"
                        y3="-2.37945"
                        z3="0.67012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C15H20N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</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/C15H20N2O4/c1-2-21-15(20)13-10-16-14-4-3-11(9-12(13)14)17(5-7-18)6-8-19/h3-4,9-10,16,18-19H,2,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,10,11,17,18,12,16,7,8,13,9,19,6,5,1,2,4,3/E:(5,6)(7,8)(18,19)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:41OOOO1NNC3C3C3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s8;s7;s9s14;s6s13;s1s10;s2s11;s3s4s13;s3;s20;s10;s10;s11;s11;s12;s14;s15;s6;s16;s17;s17;s18;s18;s1;s2;s20;s20;s21;s21;s21;/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-12232.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=000251782.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000251782</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">17 35 18 36 19 20 19 7 10 11 9 16 29 12 14 9 12 13 15 17 22 23 18 24 25 26 16 19 15 27 28 30 31 32 33 34 21 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4287 0.998 1.4408 0.9761 1.383 1.462 1.216 1.4229 1.4927 1.4827 1.42 1.3881 1.0021 1.3988 1.4377 1.4316 1.398 1.4439 1.4053 1.5451 1.1151 1.111 1.5399 1.1173 1.1136 1.094 1.3993 1.4482 1.3814 1.091 1.0872 1.0817 1.1049 1.1056 1.1048 1.1028 1.5148 1.105 1.1047 1.0957 1.0969 1.1015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">17 18 19 7 7 10 9 9 16 5 5 12 9 9 12 6 6 8 5 5 5 17 17 22 5 5 5 18 18 24 7 7 8 8 8 16 7 7 15 9 9 14 6 6 13 1 1 1 10 10 31 2 2 2 11 11 33 3 3 4 3 3 3 21 21 37 20 20 20 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">35 36 20 10 11 11 16 29 29 12 14 14 12 13 13 8 15 15 17 22 23 22 23 23 18 24 25 24 25 25 8 26 26 16 19 19 15 27 27 14 28 28 13 30 30 10 31 32 31 32 32 11 33 34 33 34 34 4 13 13 21 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">111.262 110.0693 117.6051 118.0494 118.0244 113.7778 108.7638 124.7503 126.4841 120.6925 119.2934 119.79 120.6582 106.9277 132.414 107.3348 131.8494 120.8139 110.3356 112.5459 109.4953 109.1625 109.46 105.7128 113.3623 109.5622 109.1848 109.2573 110.0283 105.1184 118.7688 123.5898 117.6408 107.5422 123.2986 129.1442 121.9647 118.8842 119.144 117.9645 120.9205 121.1148 109.4286 123.0514 127.52 109.7284 110.4127 102.8544 112.5575 111.5033 109.3628 103.3451 109.2191 109.4673 112.1922 112.5666 109.8159 121.1261 110.6109 128.2625 109.9045 108.5387 100.8409 112.5184 113.3384 110.9904 111.5573 111.635 110.9064 108.0046 107.4331 107.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">35 35 35 36 36 36 20 20 19 19 19 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 16 16 29 29 9 9 29 29 5 5 14 14 5 5 12 12 12 12 13 13 9 9 13 13 9 9 12 12 6 6 8 8 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 8 8 19 19 8 8 16 16 7 7 27 27 3 3 3 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">17 17 17 18 18 18 19 19 20 20 20 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 16 16 16 16 12 12 12 12 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 15 15 15 15 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">10 31 32 11 33 34 4 13 21 37 38 12 14 12 14 17 22 23 17 22 23 18 24 25 18 24 25 8 15 8 15 13 30 13 30 8 26 8 26 15 27 15 27 6 15 6 15 7 26 7 26 16 19 16 19 14 28 14 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 6 30 6 30 3 4 3 4 9 28 9 28 39 40 41 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">75.8841 -48.7472 -165.3485 -177.4816 62.9273 -57.3377 -1.8801 178.3601 -77.6164 45.8212 162.4943 -13.8683 171.5822 -157.1063 28.3442 78.8833 -43.3183 -160.5786 -136.3792 101.4193 -15.8411 69.5931 -52.7349 -167.3616 -75.1539 162.5181 47.8914 -0.3865 179.0982 -179.9366 -0.4518 0.0844 -179.8241 179.6246 -0.2839 -172.2084 7.5214 2.3142 -177.9559 173.4311 -5.5952 -1.1684 179.8053 -179.5103 0.9366 0.5292 -179.0239 -2.2158 178.0382 177.7329 -2.0131 -0.4813 178.2268 179.5647 -1.7271 -179.1721 0.6265 0.2552 -179.9461 -125.4878 -2.1079 121.2267 -1.3152 122.0647 -114.6008 113.953 -122.6671 0.6675 -174.1551 -56.629 67.843 -51.6579 65.8682 -169.6598 63.2656 -179.2082 -54.7362 0.2495 -179.8471 -178.3582 1.5452 176.9054 -2.8327 -4.6829 175.579 -0.1367 -179.9349 178.8871 -0.9111 -171.5993 -50.6537 68.6823 67.325 -171.7294 -52.3933 -59.6317 61.3139 -179.3501</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 11941 LenP2D= 37607.</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= 250 RedAO= T EigKep= 3.06D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 12 out of a maximum of 222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="117">0.00216 0.00266 0.00350 0.00549 0.00602 0.00712 0.00826 0.01132 0.01154 0.01424 0.01546 0.01611 0.01694 0.01728 0.01753 0.01845 0.01898 0.01928 0.01979 0.01994 0.02107 0.02153 0.02190 0.03514 0.04100 0.04165 0.05054 0.05252 0.05360 0.05465 0.05491 0.05618 0.05624 0.05815 0.05840 0.06055 0.06172 0.06671 0.09402 0.09469 0.10720 0.11495 0.11671 0.12763 0.13388 0.13593 0.13767 0.14393 0.14713 0.15935 0.15994 0.15996 0.15999 0.16009 0.16027 0.16071 0.16151 0.17160 0.21356 0.21471 0.21990 0.22396 0.22450 0.22760 0.22880 0.23621 0.23896 0.24480 0.24837 0.24952 0.25139 0.25445 0.26188 0.27167 0.28480 0.30025 0.31100 0.31373 0.32008 0.32078 0.32388 0.32476 0.32920 0.33112 0.33129 0.33165 0.33166 0.33269 0.33472 0.33681 0.33913 0.34125 0.34364 0.34700 0.34853 0.35312 0.35821 0.36595 0.37061 0.37870 0.39036 0.39701 0.40212 0.41001 0.42058 0.42472 0.44307 0.44796 0.45597 0.46206 0.46286 0.47316 0.47667 0.48396 0.51948 0.68367 0.80150</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.15582635D-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">0.00262801 0.00000381 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000255 0.00000109 0.00000109</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">2.76950 1.88230 2.78054 1.86968 2.65250 2.82176 2.39751 2.65857 2.79379 2.77437 2.67140 2.62292 1.92424 2.68460 2.72699 2.70089 2.65381 2.74757 2.66636 2.97133 2.09626 2.08569 2.91443 2.08848 2.08674 2.05400 2.65872 2.75172 2.66385 2.06715 2.07055 2.05501 2.09327 2.08406 2.09763 2.09909 2.89480 2.08628 2.08273 2.09022 2.08612 2.08391 1.94972 1.91572 2.02913 2.07498 2.12645 2.07872 1.91654 2.18590 2.18054 2.07740 2.13828 2.06733 2.10551 1.87554 2.30205 1.86446 2.31202 2.10658 1.99351 1.93937 1.87140 1.87633 1.91944 1.85955 1.97132 1.93530 1.90688 1.89681 1.89253 1.85705 2.09226 2.12799 2.06291 1.86601 2.17073 2.24383 2.12747 2.09629 2.05942 2.06504 2.12886 2.08927 1.90202 2.13250 2.24851 1.96666 1.95530 1.82662 1.90405 1.91803 1.89052 1.84446 1.94278 1.94332 1.92082 1.91738 1.89490 2.13338 1.96455 2.18520 1.93617 1.89609 1.80796 1.93975 1.95557 1.92342 1.91578 1.93693 1.93120 1.88935 1.88770 1.90171 1.49283 -0.66222 -2.70686 -3.12035 1.07783 -1.03919 -0.03839 3.09305 -1.48409 0.65302 2.69786 -0.04355 3.11869 -3.10067 0.06157 1.20142 -0.92481 -2.95045 -2.02230 2.13465 0.10902 1.44707 -0.68682 -2.72821 -1.60987 2.53943 0.49803 -0.01248 3.11210 -3.13337 -0.00879 0.00087 -3.12315 3.12184 -0.00218 -3.05168 0.08169 0.07011 -3.07971 3.09157 -0.05325 -0.02948 3.10888 -3.13541 0.02077 0.01885 -3.10815 -0.06676 3.08275 3.05859 -0.07508 -0.01844 3.05129 3.13780 -0.07566 -3.10249 0.03284 0.02018 -3.12768 -2.33118 -0.14793 1.92237 -0.17067 2.01259 -2.20029 1.84722 -2.25271 -0.18241 -3.11344 -1.01400 1.07152 -0.95813 1.14130 -3.05636 1.05370 -3.13005 -1.04453 0.01091 3.13341 -3.05482 0.06768 3.09621 -0.05589 -0.13334 2.99774 -0.01542 3.13229 3.12934 -0.00614 -3.06255 -0.97483 1.13856 1.10909 -3.08637 -0.97298 -1.05135 1.03638 -3.13342</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="212">-0.00026 -0.00022 -0.00004 0.00002 0.00031 -0.00021 -0.00005 -0.00033 -0.00038 -0.00020 -0.00008 0.00005 -0.00011 0.00014 -0.00009 0.00009 -0.00011 -0.00029 -0.00015 0.00004 -0.00014 0.00009 -0.00009 -0.00003 0.00001 0.00010 0.00006 -0.00031 0.00000 -0.00004 -0.00004 -0.00004 0.00004 0.00006 0.00000 0.00002 0.00004 0.00001 0.00007 0.00003 -0.00010 -0.00013 0.00027 -0.00001 -0.00042 -0.00023 0.00086 -0.00035 -0.00009 0.00007 0.00001 -0.00012 0.00006 0.00007 -0.00009 -0.00007 0.00017 0.00009 -0.00017 0.00010 0.00002 0.00015 0.00037 -0.00086 0.00053 -0.00022 -0.00047 -0.00020 0.00021 0.00048 -0.00004 0.00006 -0.00001 -0.00034 0.00035 0.00011 0.00010 -0.00016 -0.00008 0.00021 -0.00013 0.00003 0.00005 -0.00008 -0.00004 0.00005 0.00000 -0.00028 -0.00024 -0.00048 0.00064 0.00032 0.00001 0.00001 -0.00025 -0.00005 0.00011 0.00009 0.00009 -0.00014 0.00031 -0.00016 0.00038 -0.00007 -0.00031 -0.00005 -0.00003 0.00007 -0.00024 -0.00007 -0.00004 -0.00006 0.00020 0.00021 -0.00137 -0.00182 -0.00144 -0.00043 -0.00044 -0.00034 -0.00037 0.00058 0.00202 0.00215 0.00204 -0.00011 -0.00082 -0.00407 -0.00478 -0.00079 0.00021 0.00017 0.00312 0.00413 0.00409 0.00257 0.00243 0.00235 -0.00141 -0.00155 -0.00163 -0.00141 -0.00047 -0.00101 -0.00007 0.00170 0.00076 0.00130 0.00036 -0.00071 -0.00062 -0.00003 0.00007 0.00040 0.00047 -0.00030 -0.00023 0.00075 -0.00005 0.00060 -0.00020 0.00021 0.00012 0.00040 0.00031 0.00040 0.00112 0.00023 0.00095 -0.00131 -0.00135 -0.00027 -0.00031 -0.00037 -0.00040 0.00019 -0.00081 -0.00084 -0.00025 -0.00126 -0.00129 -0.00070 -0.00098 -0.00121 -0.00098 -0.00121 -0.00144 -0.00121 -0.00092 -0.00114 -0.00091 -0.00127 -0.00025 -0.00205 -0.00103 -0.00004 0.00094 0.00086 0.00184 0.00045 0.00049 0.00038 0.00042 0.00107 0.00080 0.00100 0.00093 0.00066 0.00085 0.00090 0.00063 0.00083</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="212">-0.00019 -0.00015 -0.00004 -0.00001 0.00021 -0.00017 -0.00007 -0.00017 -0.00025 -0.00012 -0.00005 0.00005 -0.00009 0.00009 -0.00003 0.00006 -0.00011 -0.00025 -0.00012 0.00010 -0.00010 0.00006 -0.00007 0.00001 -0.00001 0.00005 0.00005 -0.00022 0.00000 -0.00004 -0.00003 -0.00003 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00005 0.00001 -0.00007 -0.00009 0.00020 0.00002 -0.00025 -0.00013 0.00063 -0.00028 -0.00008 0.00003 0.00002 -0.00009 0.00008 0.00001 -0.00005 -0.00001 0.00006 0.00004 -0.00009 0.00006 -0.00002 0.00009 0.00031 -0.00057 0.00045 -0.00027 -0.00029 -0.00011 0.00007 0.00045 -0.00013 0.00002 0.00001 -0.00020 0.00019 0.00007 -0.00002 -0.00005 -0.00003 0.00011 -0.00008 0.00001 0.00001 -0.00002 -0.00002 0.00007 -0.00001 -0.00008 -0.00025 -0.00039 0.00042 0.00028 0.00000 0.00001 -0.00020 -0.00004 0.00009 0.00006 0.00009 -0.00011 0.00021 -0.00009 0.00025 -0.00005 -0.00024 -0.00004 -0.00002 0.00009 -0.00013 -0.00005 -0.00002 -0.00004 0.00013 0.00012 -0.00106 -0.00137 -0.00101 -0.00035 -0.00035 -0.00030 -0.00022 0.00040 0.00156 0.00164 0.00159 -0.00002 -0.00017 -0.00304 -0.00319 -0.00118 -0.00048 -0.00039 0.00181 0.00250 0.00259 0.00229 0.00199 0.00199 -0.00074 -0.00105 -0.00105 -0.00266 -0.00155 -0.00114 -0.00003 0.00362 0.00144 0.00211 -0.00007 -0.00028 -0.00026 -0.00014 -0.00011 -0.00002 0.00002 -0.00017 -0.00013 0.00090 -0.00005 0.00073 -0.00022 0.00024 0.00022 0.00047 0.00045 0.00141 0.00130 0.00121 0.00110 -0.00148 -0.00128 -0.00025 -0.00005 -0.00034 -0.00041 0.00002 -0.00066 -0.00073 -0.00031 -0.00106 -0.00113 -0.00070 -0.00037 -0.00056 -0.00036 -0.00038 -0.00057 -0.00037 -0.00019 -0.00037 -0.00017 -0.00306 -0.00069 -0.00295 -0.00058 0.00057 0.00120 0.00044 0.00107 0.00036 0.00016 0.00032 0.00013 0.00080 0.00063 0.00074 0.00072 0.00055 0.00066 0.00065 0.00048 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="212">2.76931 1.88215 2.78049 1.86968 2.65272 2.82160 2.39744 2.65840 2.79354 2.77425 2.67135 2.62297 1.92416 2.68470 2.72696 2.70095 2.65370 2.74732 2.66625 2.97142 2.09616 2.08574 2.91436 2.08849 2.08672 2.05405 2.65877 2.75150 2.66384 2.06710 2.07051 2.05498 2.09328 2.08410 2.09761 2.09909 2.89481 2.08629 2.08278 2.09023 2.08604 2.08382 1.94992 1.91573 2.02888 2.07485 2.12708 2.07844 1.91646 2.18593 2.18056 2.07731 2.13836 2.06734 2.10546 1.87552 2.30212 1.86451 2.31193 2.10665 1.99349 1.93947 1.87171 1.87576 1.91989 1.85928 1.97103 1.93519 1.90695 1.89726 1.89240 1.85707 2.09227 2.12779 2.06310 1.86608 2.17071 2.24378 2.12744 2.09640 2.05934 2.06504 2.12887 2.08925 1.90200 2.13256 2.24850 1.96658 1.95505 1.82622 1.90447 1.91831 1.89052 1.84447 1.94258 1.94328 1.92091 1.91744 1.89499 2.13327 1.96476 2.18511 1.93643 1.89603 1.80771 1.93971 1.95555 1.92350 1.91564 1.93688 1.93118 1.88931 1.88783 1.90183 1.49176 -0.66359 -2.70787 -3.12070 1.07748 -1.03949 -0.03861 3.09344 -1.48253 0.65465 2.69945 -0.04357 3.11853 -3.10371 0.05838 1.20024 -0.92530 -2.95084 -2.02049 2.13715 0.11161 1.44936 -0.68482 -2.72622 -1.61062 2.53838 0.49698 -0.01514 3.11055 -3.13452 -0.00882 0.00449 -3.12171 3.12395 -0.00225 -3.05196 0.08143 0.06997 -3.07982 3.09155 -0.05324 -0.02965 3.10875 -3.13451 0.02072 0.01958 -3.10838 -0.06652 3.08298 3.05906 -0.07463 -0.01703 3.05259 3.13900 -0.07456 -3.10397 0.03156 0.01993 -3.12773 -2.33152 -0.14833 1.92239 -0.17133 2.01186 -2.20060 1.84616 -2.25383 -0.18311 -3.11381 -1.01457 1.07115 -0.95851 1.14074 -3.05673 1.05351 -3.13043 -1.04471 0.00785 3.13272 -3.05777 0.06710 3.09678 -0.05468 -0.13291 2.99881 -0.01506 3.13246 3.12966 -0.00601 -3.06175 -0.97420 1.13930 1.10981 -3.08582 -0.97233 -1.05069 1.03686 -3.13283</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000208 0.000041 0.009678 0.002627</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">-1.790381e-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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">17 35 18 36 19 20 19 7 10 11 9 16 29 12 14 9 12 13 15 17 22 23 18 24 25 26 16 19 15 27 28 30 31 32 33 34 21 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4656 0.9961 1.4714 0.9894 1.4036 1.4932 1.2687 1.4069 1.4784 1.4681 1.4136 1.388 1.0183 1.4206 1.4431 1.4292 1.4043 1.454 1.411 1.5724 1.1093 1.1037 1.5422 1.1052 1.1043 1.0869 1.4069 1.4561 1.4096 1.0939 1.0957 1.0875 1.1077 1.1028 1.11 1.1108 1.5319 1.104 1.1021 1.1061 1.1039 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">17 18 19 7 7 10 9 9 16 5 5 12 9 9 12 6 6 8 5 5 5 17 17 22 5 5 5 18 18 24 7 7 8 8 8 16 7 7 15 9 9 14 6 6 13 1 1 1 10 10 31 2 2 2 11 11 33 3 3 4 3 3 3 21 21 37 20 20 20 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">35 36 20 10 11 11 16 29 29 12 14 14 12 13 13 8 15 15 17 22 23 22 23 23 18 24 25 24 25 25 8 26 26 16 19 19 15 27 27 14 28 28 13 30 30 10 31 32 31 32 32 11 33 34 33 34 34 4 13 13 21 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">111.7106 109.7624 116.2605 118.8874 121.8365 119.102 109.8095 125.2431 124.9359 119.0261 122.5146 118.4491 120.6366 107.4604 131.898 106.8259 132.4691 120.6982 114.2197 111.118 107.2234 107.5057 109.9758 106.5441 112.9482 110.8846 109.2561 108.679 108.4341 106.4014 119.8775 121.9246 118.1962 106.9145 124.3738 128.5622 121.895 120.1085 117.9962 118.3179 121.9747 119.7064 108.9776 122.1831 128.8302 112.6813 112.0306 104.6575 109.0941 109.8948 108.3189 105.6798 111.3131 111.3442 110.0551 109.8581 108.5696 122.2338 112.5605 125.2029 110.9347 108.6377 103.5883 111.1393 112.0459 110.2036 109.7659 110.9781 110.6494 108.2518 108.1572 108.9598</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">35 35 35 36 36 36 20 20 19 19 19 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 16 16 29 29 9 9 29 29 5 5 14 14 5 5 12 12 12 12 13 13 9 9 13 13 9 9 12 12 6 6 8 8 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 8 8 19 19 8 8 16 16 7 7 27 27 3 3 3 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">17 17 17 18 18 18 19 19 20 20 20 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 16 16 16 16 12 12 12 12 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 15 15 15 15 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">10 31 32 11 33 34 4 13 21 37 38 12 14 12 14 17 22 23 17 22 23 18 24 25 18 24 25 8 15 8 15 13 30 13 30 8 26 8 26 15 27 15 27 6 15 6 15 7 26 7 26 16 19 16 19 14 28 14 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 6 30 6 30 3 4 3 4 9 28 9 28 39 40 41 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">85.5328 -37.9425 -155.0915 -178.783 61.7553 -59.5413 -2.1998 177.2186 -85.0318 37.4152 154.5758 -2.4953 178.6879 -177.6553 3.5279 68.8364 -52.9879 -169.0481 -115.8693 122.3065 6.2462 82.911 -39.3516 -156.315 -92.2389 145.4984 28.535 -0.7151 178.3105 -179.5291 -0.5036 0.0497 -178.9432 178.8682 -0.1247 -174.8482 4.6804 4.017 -176.4544 177.1339 -3.0511 -1.6894 178.1257 -179.6459 1.19 1.08 -178.084 -3.8252 176.6288 175.2444 -4.3016 -1.0566 174.8259 179.7826 -4.3349 -177.7593 1.8817 1.1559 -179.2031 -133.5669 -8.4755 110.144 -9.7784 115.313 -126.0676 105.8379 -129.0707 -10.4512 -178.3868 -58.0982 61.3933 -54.8967 65.3919 -175.1166 60.3725 -179.3389 -59.8474 0.6253 179.5311 -175.0281 3.8777 177.4 -3.2021 -7.6401 171.7578 -0.8834 179.4672 179.2978 -0.3516 -175.4713 -55.8536 65.2345 63.5463 -176.836 -55.7479 -60.2376 59.38</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.314007"
                                 y3="-3.232663"
                                 z3="0.40664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.769297"
                                 y3="0.65538"
                                 z3="-1.037042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.139049"
                                 y3="-0.059369"
                                 z3="-0.817454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.360601"
                                 y3="-1.439579"
                                 z3="-0.568831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.641842"
                                 y3="-0.585222"
                                 z3="0.495381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.571799"
                                 y3="3.103001"
                                 z3="0.128565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.627664"
                                 y3="0.394521"
                                 z3="0.305191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.678553"
                                 y3="0.992951"
                                 z3="-0.036252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.363248"
                                 y3="2.364124"
                                 z3="0.22821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.366046"
                                 y3="-1.978953"
                                 z3="0.037645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.05428"
                                 y3="-0.168159"
                                 z3="0.323893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.321022"
                                 y3="0.015733"
                                 z3="-0.020212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.099812"
                                 y3="0.928358"
                                 z3="-0.282674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.92688"
                                 y3="1.776446"
                                 z3="0.565614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.952721"
                                 y3="2.755171"
                                 z3="0.528677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.605682"
                                 y3="2.228779"
                                 z3="-0.177253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.472571"
                                 y3="-2.713642"
                                 z3="1.061992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.424828"
                                 y3="0.147048"
                                 z3="-1.137168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.804591"
                                 y3="-0.307694"
                                 z3="-0.552625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.003903"
                                 y3="-1.209505"
                                 z3="-1.075735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.357154"
                                 y3="-1.892539"
                                 z3="0.229399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.877101"
                                 y3="-2.011133"
                                 z3="-0.964025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.325018"
                                 y3="-2.527864"
                                 z3="-0.077882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.259073"
                                 y3="0.728856"
                                 z3="0.957736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.722112"
                                 y3="-0.964675"
                                 z3="0.723391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.030818"
                                 y3="-1.01112"
                                 z3="-0.261322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.95156"
                                 y3="2.055859"
                                 z3="0.814919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.194261"
                                 y3="3.796075"
                                 z3="0.728938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.649386"
                                 y3="4.092447"
                                 z3="0.266738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.631108"
                                 y3="2.549056"
                                 z3="-0.303849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.179263"
                                 y3="-2.067515"
                                 z3="1.908891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.96493"
                                 y3="-3.624687"
                                 z3="1.449338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.773493"
                                 y3="0.925016"
                                 z3="-1.574344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.417905"
                                 y3="-0.750021"
                                 z3="-1.778488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.34589"
                                 y3="-2.509766"
                                 z3="0.211745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.120074"
                                 y3="0.852239"
                                 z3="-1.926431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.487945"
                                 y3="-1.885668"
                                 z3="-1.781129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.866277"
                                 y3="-0.716594"
                                 z3="-1.559131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.120068"
                                 y3="-2.665691"
                                 z3="0.085548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.734521"
                                 y3="-1.177648"
                                 z3="0.970774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.472881"
                                 y3="-2.379452"
                                 z3="0.670122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H20N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O4/c1-2-21-15(20)13-10-16-14-4-3-11(9-12(13)14)17(5-7-18)6-8-19/h3-4,9-10,16,18-19H,2,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,10,11,17,18,12,16,7,8,13,9,19,6,5,1,2,4,3/E:(5,6)(7,8)(18,19)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:41OOOO1NNC3C3C3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s8;s7;s9s14;s6s13;s1s10;s2s11;s3s4s13;s3;s20;s10;s10;s11;s11;s12;s14;s15;s6;s16;s17;s17;s18;s18;s1;s2;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.852830 0.000000 5.603384 9.936519 0.000000 3.364554 8.408526 2.264878 0.000000 3.526420 3.697078 6.926799 5.185259 0.000000 6.616210 7.825674 4.181663 4.663004 5.611801 0.000000 3.859074 4.361509 5.892481 4.475946 1.422893 4.195667 0.000000 4.363157 6.533782 3.700363 3.005017 3.714605 2.297251 2.406936 0.000000 5.640438 6.490668 4.606887 4.369537 4.219074 1.420022 2.801605 1.431598 0.000000 2.432860 4.435852 6.836100 4.795824 1.492673 6.429708 2.500034 4.255262 5.132999 0.000000 4.836080 2.339155 8.273158 6.600315 1.482677 6.510868 2.491069 4.886470 5.092756 2.492197 0.000000 3.276328 5.579139 4.531387 3.100003 2.452180 3.624380 1.398814 1.397985 2.458634 2.857314 3.753590 0.000000 4.859606 7.909897 2.328107 2.399380 5.037815 2.275299 3.811121 1.443909 2.310429 5.338441 6.280376 2.600425 0.000000 5.264770 4.311550 6.486801 5.478346 2.468518 3.767163 1.437730 2.786465 2.388282 3.817675 2.892360 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0.000000 2.337011 6.025704 4.313108 2.448882 2.751624 4.432424 2.201518 2.137794 3.433249 2.545461 4.152265 1.093974 2.881252 3.471224 3.957139 4.177936 2.593915 4.627719 2.935849 5.104022 5.481601 2.214177 3.631242 4.731993 4.793752 0.000000 5.923837 3.651129 7.577306 6.507834 2.678309 4.693438 2.184621 3.877111 3.380415 4.150505 2.530485 3.432097 5.290778 1.090960 2.136897 5.647765 4.999659 3.102374 6.371015 8.804917 9.217777 4.567223 4.684771 1.868401 3.502407 4.369827 0.000000 7.090972 5.823539 6.760175 6.460133 4.620152 2.914084 3.455137 3.456943 2.174177 5.933120 4.904989 3.951551 4.483088 2.154601 1.087165 4.209176 6.524170 5.218650 5.871468 8.168838 8.690852 6.087369 6.721852 4.342033 5.925412 5.044139 2.474640 0.000000 7.584967 8.279501 4.960995 5.639797 6.351968 1.002055 4.941173 3.262084 2.154701 7.282724 7.119539 4.537008 3.242869 4.271167 2.937325 2.141235 7.530066 7.377886 4.622456 6.416051 7.040525 7.155737 8.288062 6.833821 8.147331 5.398919 5.061314 2.896169 0.000000 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4867911 0.1709542 0.1345900</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-14.01121 -10.01624 -9.94806 -9.94591 -9.94415 -9.93767 -9.93692 -9.92780 -9.92581 -9.92043 -9.90960 -9.90676 -9.90610 -9.89870 -9.88935 -9.88084 -1.01364 -0.94092 -0.93178 -0.91354 -0.90880 -0.85757 -0.76978 -0.73503 -0.69564 -0.68931 -0.67946 -0.66045 -0.63309 -0.61014 -0.57986 -0.57256 -0.56357 -0.54607 -0.51539 -0.50227 -0.48090 -0.47206 -0.45771 -0.44988 -0.44819 -0.43324 -0.41820 -0.41421 -0.41362 -0.40378 -0.39955 -0.38640 -0.38440 -0.38012 -0.37772 -0.36344 -0.35905 -0.35597 -0.35274 -0.34105 -0.33775 -0.32554 -0.31964 -0.31402 -0.30504 -0.29668 -0.28526 -0.28367 -0.25463 -0.25160 -0.24546 -0.23424 -0.22384 -0.22194 -0.19759 -0.19398 -0.15826</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.06223 -0.03153 -0.00470 0.03105 0.04594 0.05813 0.06715 0.07513 0.08524 0.09842 0.10126 0.10460 0.10961 0.11367 0.11724 0.12043 0.12635 0.12955 0.13536 0.14303 0.15562 0.15813 0.16206 0.16291 0.16736 0.17596 0.18114 0.18534 0.19249 0.19403 0.19822 0.20611 0.20987 0.21727 0.22310 0.23446 0.23917 0.25011 0.25578 0.25954 0.26718 0.27252 0.27579 0.28632 0.28945 0.29179 0.29657 0.30081 0.31022 0.31111 0.31384 0.31752 0.32467 0.32991 0.33942 0.34327 0.35445 0.35870 0.36131 0.36624 0.37313 0.38094 0.38583 0.39219 0.40001 0.40486 0.41324 0.41932 0.42474 0.43437 0.43690 0.45306 0.45961 0.46666 0.47412 0.49166 0.49528 0.50133 0.50768 0.52368 0.53209 0.54135 0.55944 0.56694 0.57292 0.58261 0.59964 0.62455 0.64747 0.65553 0.66185 0.67498 0.69199 0.71293 0.72653 0.73059 0.74550 0.76055 0.77329 0.77884 0.79532 0.82053 0.83394 0.84308 0.86720 0.87336 0.87600 0.88301 0.89406 0.89983 0.91645 0.92921 0.93571 0.94945 0.96650 0.97225 0.98648 0.99105 1.01355 1.01911 1.03761 1.04564 1.07617 1.08373 1.08699 1.09498 1.09903 1.10447 1.11824 1.12368 1.14419 1.15282 1.16808 1.18071 1.20630 1.22535 1.24106 1.25149 1.25950 1.30491 1.31036 1.35679 1.38504 1.43439 1.45689 1.49747 1.59380 1.66068 1.71502 1.75144 1.78707 22.29089 22.48486 22.49159 22.51242 22.51621 22.59044 22.59657 22.60111 22.61770 22.63032 22.64317 22.66608 22.75335 22.77560 22.84318 31.48100 31.58529 41.48597 41.52788 41.54748 41.58477</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="250">-18.78435 -18.76060 -18.74801 -18.73102 -14.05822 -14.01121 -10.01624 -9.94806 -9.94591 -9.94415 -9.93767 -9.93692 -9.92780 -9.92581 -9.92043 -9.90960 -9.90676 -9.90610 -9.89870 -9.88935 -9.88084 -1.01364 -0.94092 -0.93178 -0.91354 -0.90880 -0.85757 -0.76978 -0.73503 -0.69564 -0.68931 -0.67946 -0.66045 -0.63309 -0.61014 -0.57986 -0.57256 -0.56357 -0.54607 -0.51539 -0.50227 -0.48090 -0.47206 -0.45771 -0.44988 -0.44819 -0.43324 -0.41820 -0.41421 -0.41362 -0.40378 -0.39955 -0.38640 -0.38440 -0.38012 -0.37772 -0.36344 -0.35905 -0.35597 -0.35274 -0.34105 -0.33775 -0.32554 -0.31964 -0.31402 -0.30504 -0.29668 -0.28526 -0.28367 -0.25463 -0.25160 -0.24546 -0.23424 -0.22384 -0.22194 -0.19759 -0.19398 -0.15826 -0.06223 -0.03153 -0.00470 0.03105 0.04594 0.05813 0.06715 0.07513 0.08524 0.09842 0.10126 0.10460 0.10961 0.11367 0.11724 0.12043 0.12635 0.12955 0.13536 0.14303 0.15562 0.15813 0.16206 0.16291 0.16736 0.17596 0.18114 0.18534 0.19249 0.19403 0.19822 0.20611 0.20987 0.21727 0.22310 0.23446 0.23917 0.25011 0.25578 0.25954 0.26718 0.27252 0.27579 0.28632 0.28945 0.29179 0.29657 0.30081 0.31022 0.31111 0.31384 0.31752 0.32467 0.32991 0.33942 0.34327 0.35445 0.35870 0.36131 0.36624 0.37313 0.38094 0.38583 0.39219 0.40001 0.40486 0.41324 0.41932 0.42474 0.43437 0.43690 0.45306 0.45961 0.46666 0.47412 0.49166 0.49528 0.50133 0.50768 0.52368 0.53209 0.54135 0.55944 0.56694 0.57292 0.58261 0.59964 0.62455 0.64747 0.65553 0.66185 0.67498 0.69199 0.71293 0.72653 0.73059 0.74550 0.76055 0.77329 0.77884 0.79532 0.82053 0.83394 0.84308 0.86720 0.87336 0.87600 0.88301 0.89406 0.89983 0.91645 0.92921 0.93571 0.94945 0.96650 0.97225 0.98648 0.99105 1.01355 1.01911 1.03761 1.04564 1.07617 1.08373 1.08699 1.09498 1.09903 1.10447 1.11824 1.12368 1.14419 1.15282 1.16808 1.18071 1.20630 1.22535 1.24106 1.25149 1.25950 1.30491 1.31036 1.35679 1.38504 1.43439 1.45689 1.49747 1.59380 1.66068 1.71502 1.75144 1.78707 22.29089 22.48486 22.49159 22.51242 22.51621 22.59044 22.59657 22.60111 22.61770 22.63032 22.64317 22.66608 22.75335 22.77560 22.84318 31.48100 31.58529 41.48597 41.52788 41.54748 41.58477</array>
                     <matrix cols="250"
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </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"
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                                 y3="-3.331328"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.180092"
                                 y3="0.535006"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.239187"
                                 y3="-0.113219"
                                 z3="-0.719056">
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                           </atom>
                           <atom elementType="O"
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                                 x3="2.335723"
                                 y3="-1.463791"
                                 z3="-0.539327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.648854"
                                 y3="-0.555885"
                                 z3="0.09565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
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                           <bond atomRefs2="a5 a10" order="S"/>
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                           <bond atomRefs2="a5 a7" order="S"/>
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                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
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                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
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                           <bond atomRefs2="a20 a38" order="S"/>
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                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H20N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O4/c1-2-21-15(20)13-10-16-14-4-3-11(9-12(13)14)17(5-7-18)6-8-19/h3-4,9-10,16,18-19H,2,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,10,11,17,18,12,16,7,8,13,9,19,6,5,1,2,4,3/E:(5,6)(7,8)(18,19)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:41OOOO1NNC3C3C3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s8;s7;s9s14;s6s13;s1s10;s2s11;s3s4s13;s3;s20;s10;s10;s11;s11;s12;s14;s15;s6;s16;s17;s17;s18;s18;s1;s2;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.099291 2.945708 0.000000 7.080919 10.090338 2.779810 4.265613 7.079876 2.171859 5.769151 3.364320 3.323854 7.483160 8.269103 4.726588 2.254042 5.719531 4.674743 1.087465 7.311687 8.854621 3.011375 4.196364 4.858909 7.180988 8.578212 8.218384 9.107098 5.140523 6.727601 5.119670 2.551757 0.000000 2.143072 6.054386 5.991225 3.972106 2.565050 5.826176 2.839390 3.802999 4.735241 2.199735 3.665785 2.748773 4.635685 4.011347 4.838593 5.780720 1.107710 4.997776 4.675638 6.568762 6.563267 2.882265 2.980716 3.990238 3.721271 2.478456 4.588371 5.817665 6.705158 6.712375 0.000000 2.045009 6.111180 7.271944 5.030605 3.221792 7.524558 4.084696 5.384897 6.384430 2.206521 3.978650 4.157578 6.179934 5.348714 6.384148 7.423969 1.102836 5.191533 5.990679 7.597596 7.562482 2.948019 2.332360 4.570248 3.569156 3.618451 5.729256 7.351618 8.424813 8.341567 1.791981 0.000000 6.253540 2.141125 8.665173 7.181111 2.766170 6.426274 3.079616 5.150513 5.096829 3.844844 2.187415 4.273031 6.537394 2.996213 4.150007 7.165103 5.256933 1.110016 7.362167 9.713262 10.402594 4.032054 3.932131 2.541308 3.087323 4.805419 2.540958 4.574491 6.934933 8.223031 5.323234 5.811559 0.000000 5.678243 2.142105 9.105198 7.283492 2.788685 7.621868 3.736170 5.931711 6.259679 3.212158 2.185462 4.753406 7.235651 4.252295 5.538260 8.123594 4.736771 1.110789 7.754412 9.933543 10.579626 3.388501 2.837448 3.088071 2.497333 4.903714 3.971767 6.149650 8.276988 9.185684 5.150216 5.069047 1.803136 0.000000 0.996072 7.500980 4.567744 2.246022 3.869264 5.919879 3.860613 3.762941 5.122820 2.950791 5.251135 2.941769 3.998755 5.197552 5.731398 5.380871 2.054269 6.198624 3.376861 4.795901 4.989208 2.738015 3.795969 5.831920 5.412126 1.962484 6.030187 6.817977 6.923546 6.144720 2.339306 2.872443 6.357049 6.023994 0.000000 7.865036 0.989393 11.016261 9.371411 4.505973 8.759198 5.245170 7.505357 7.421117 5.336822 3.282819 6.525276 8.913955 5.138128 6.333103 9.556132 6.724120 2.031840 9.678934 11.995928 12.612724 5.710264 4.932214 3.509022 3.530402 6.939449 4.368346 6.568666 9.197660 10.620576 6.913659 6.935078 2.430306 2.417812 8.200962 0.000000 5.134238 11.035601 2.121843 2.426594 7.468086 6.141809 6.824508 5.081858 6.282908 6.875807 8.935494 5.417018 3.994993 7.750039 7.534880 4.869511 6.283640 9.603867 2.583331 1.104014 2.187525 6.255349 7.792954 9.400401 9.373364 4.780673 8.815109 8.472464 7.005014 4.882478 6.280302 7.104124 9.376514 9.421878 4.253605 11.592239 0.000000 6.775514 12.258247 2.053701 3.747405 8.739555 6.165105 7.883342 5.768434 6.696213 8.355532 10.190545 6.468259 4.410834 8.570573 8.068814 4.783514 7.797514 10.836164 3.286345 1.102133 2.197434 7.764701 9.339563 10.532676 10.736547 6.064403 9.663290 8.865490 6.847079 4.392797 7.626443 8.666173 10.475413 10.756593 5.838468 12.799314 1.809416 0.000000 6.373647 12.786577 3.445848 4.125811 9.071433 7.424274 8.444732 6.667273 7.740052 8.478230 10.512523 7.090169 5.503252 9.305580 9.012722 6.120467 7.497104 11.428826 4.200873 2.171651 1.106098 8.095277 9.382581 10.844044 10.841207 6.521117 10.358733 9.886298 8.174099 5.896124 7.308951 8.124643 11.289545 11.349097 5.590931 13.457314 2.549041 2.540070 0.000000 6.627032 12.384520 2.729154 4.015890 8.716057 6.179330 7.880256 5.862892 6.698199 8.407616 10.116954 6.565389 4.606183 8.506783 8.005881 4.908151 7.482519 11.071161 3.627577 2.185426 1.103925 8.130089 9.411702 10.282134 10.561495 6.257331 9.561551 8.764627 6.812298 4.550416 7.053893 8.210049 10.829598 11.158157 5.746582 13.077125 3.106284 2.551971 1.790796 0.000000 4.970906 11.213624 2.797787 2.855736 7.481634 6.194888 6.863691 5.230119 6.327328 6.974920 8.893377 5.573410 4.246866 7.724065 7.511648 5.026779 5.930383 9.903934 3.037861 2.180391 1.102755 6.731688 7.912792 9.165266 9.214441 5.059626 8.748617 8.411086 7.008903 5.053404 5.622172 6.581749 9.804985 9.908452 4.162751 11.933167 2.511239 3.109050 1.788780 1.796043 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4996108 0.1634658 0.1279219</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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 13861 NPrTT= 70626 LenC2= 11855 LenP2D= 37276.</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= 250 RedAO= T EigKep= 3.25D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-992.327673110813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.455258780731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127585669918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.558590699438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103331918707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.747024968603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.811565730834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.636261117547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.889236148943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.705336600370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069075482824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711002188414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005665588044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711784093053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000781904639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711815306431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031213377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711829055301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013748871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711818286612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010768689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711818334684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711818679901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711818805602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711818831516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711818832391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711818832554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.711818832572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-992.711818833</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.887615570412e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.709401843020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.032930918836e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.55604095e-01 1.90359624e+00 -5.37517135e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029258710 -0.011818625 -0.009640486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018492571 0.005818573 0.008292791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008295170 0.019496106 -0.001241110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035771747 -0.064258509 0.001213571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011982264 -0.003138185 -0.016491024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007585012 -0.021727431 -0.001988902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018016008 -0.006297741 0.010222632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004432606 0.013409659 0.000516202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007913538 -0.000107869 -0.001062230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005910167 0.007790695 0.007533103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004136739 0.001894790 0.010221424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007600045 -0.008957437 -0.003261373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008074425 -0.000369696 0.001191417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012281657 -0.010076710 0.000968939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012789228 0.012705748 -0.001509486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001778802 0.002458407 -0.000226196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454083 -0.007670740 0.001239216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000780593 0.001335029 0.004574507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025166895 0.054005619 -0.000704149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005205785 0.002669915 -0.007280207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001545367 -0.007703118 0.007748271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000769587 0.000454674 0.003588806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001105686 0.006645373 0.001967481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000894003 -0.006777249 -0.007301071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003957239 0.003174771 -0.004437667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004226249 0.006545644 -0.000707495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000367399 0.002291079 0.000204890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002964518 0.005228917 0.001253900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002852872 0.014168512 0.001764328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003418074 0.002760031 0.000002513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006629920 0.003990536 0.001326055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003206129 0.004358800 0.002229680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007743477 -0.001242648 0.001331233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006135229 -0.005815518 -0.000582278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001145479 -0.008904070 0.001360036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006133702 0.003005871 -0.009912134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002516446 -0.002078609 0.000230253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002142295 -0.007046681 -0.000508996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004872596 -0.004081369 -0.002138270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003234563 0.004778684 0.001137967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001451231 -0.000915228 -0.001126141</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064258509</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011105002</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">-992.731332334672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731367163810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034829139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731365031748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002132062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731367640602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002608854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731367675056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731367707110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731367709008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731367709162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731367709183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-992.731367709</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">9.880035578282e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.670683532011e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.014075306893e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.792285 -18.764458 -18.747613 -18.733391 -14.059873 -14.015188 -10.020378 -9.950302 -9.948346 -9.946653 -9.941142 -9.937364 -9.930789 -9.929224 -9.923255 -9.912187 -9.910324 -9.907569 -9.901768 -9.887189 -9.886720 -0.990653 -0.929710 -0.913519 -0.909105 -0.899722 -0.861634 -0.764132 -0.729938 -0.695769 -0.691434 -0.679350 -0.656873 -0.633731 -0.606095 -0.579664 -0.571994 -0.560022 -0.547417 -0.514897 -0.500058 -0.480735 -0.469755 -0.456887 -0.446679 -0.442826 -0.433526 -0.417940 -0.413111 -0.409621 -0.399729 -0.397337 -0.384422 -0.382749 -0.378735 -0.371860 -0.368608 -0.357637 -0.349774 -0.347596 -0.341062 -0.334810 -0.322659 -0.321557 -0.318612 -0.303394 -0.297670 -0.286035 -0.285232 -0.255451 -0.249421 -0.244129 -0.236610 -0.223902 -0.221148 -0.200894 -0.192707 -0.155045 -0.067441 -0.035308 -0.001147 0.027527 0.040984 0.056671 0.060877 0.063933 0.082406 0.097522 0.100029 0.102521 0.107199 0.108903 0.112507 0.122853 0.126911 0.130549 0.135321 0.141101 0.149347 0.153199 0.154567 0.162871 0.164560 0.170779 0.174452 0.181402 0.190570 0.192614 0.197622 0.201162 0.204259 0.210446 0.215751 0.223276 0.234923 0.246990 0.251010 0.254705 0.263223 0.263689 0.275210 0.281536 0.285441 0.286871 0.291065 0.299130 0.302987 0.304719 0.310882 0.314186 0.319535 0.325984 0.333363 0.336424 0.348333 0.352705 0.357888 0.361839 0.371052 0.374007 0.381065 0.386340 0.396469 0.402048 0.403833 0.411448 0.420694 0.426178 0.431458 0.444110 0.453331 0.457666 0.473970 0.476344 0.495821 0.502330 0.509956 0.514161 0.526575 0.535814 0.539690 0.549904 0.568732 0.580603 0.600593 0.616020 0.638279 0.649331 0.653776 0.676743 0.695212 0.702999 0.729105 0.733637 0.747166 0.753042 0.768790 0.779428 0.789638 0.814141 0.827022 0.843375 0.868274 0.869872 0.871346 0.887062 0.902759 0.912308 0.923811 0.931231 0.942987 0.948971 0.963740 0.966256 0.981472 0.996460 1.001593 1.017263 1.026795 1.047944 1.065549 1.083758 1.086919 1.089278 1.092114 1.105970 1.110829 1.121350 1.130470 1.140076 1.159808 1.184784 1.197959 1.206377 1.233110 1.247902 1.265562 1.296389 1.315436 1.360339 1.407848 1.440347 1.454672 1.483149 1.587718 1.635003 1.689543 1.736157 1.766805 22.289283 22.485350 22.492339 22.507544 22.508539 22.584923 22.589376 22.598793 22.609064 22.621164 22.638930 22.663386 22.745843 22.763551 22.832588 31.477641 31.576333 41.470884 41.519290 41.534608 41.574886</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.115959 29.119282 29.117185 29.119040 22.045384 22.047044 15.956208 15.955360 15.959732 15.959870 15.956680 15.953687 15.957669 15.960257 15.957965 15.955391 15.952064 15.951389 15.955354 15.956864 15.951836 2.470521 2.543227 2.774553 1.859345 2.518323 1.842964 1.597892 1.651554 1.557395 1.559666 1.644557 1.674916 1.708851 1.642969 1.567449 1.561688 1.552795 1.538528 1.564961 1.253928 1.667550 1.578156 1.219068 1.525452 1.479452 1.612382 1.419631 1.523356 1.234201 1.263855 1.454491 1.307147 1.686013 1.281773 1.502225 1.462627 1.400688 1.472297 1.417042 1.424664 1.326307 1.347359 1.297241 1.387495 1.229596 1.503892 2.033925 1.900597 1.873767 1.455668 2.263671 1.579005 2.159485 2.438772 2.194546 1.410269 1.677813 1.889233 1.608174 1.716867 1.481488 1.270396 1.782940 2.057841 1.829731 1.251497 1.427205 1.329294 1.284505 1.212328 1.279997 1.289630 1.575302 1.452531 1.653656 1.693093 1.531881 1.693994 1.318922 1.682886 1.384792 1.147555 1.272461 1.307951 1.372138 1.493543 1.591371 1.400737 1.457924 1.451488 1.834582 1.437320 1.589052 1.566789 1.208038 1.370708 1.401705 1.599236 1.613256 1.437155 1.677170 1.502704 1.384035 1.994640 1.663219 1.552278 1.747354 2.022208 1.483639 1.521776 1.688641 1.830845 2.060158 1.716234 1.496763 2.062454 2.039506 2.016684 2.064547 1.625528 2.249368 1.753390 1.655034 1.987339 2.328173 2.393874 2.282092 2.310274 1.978344 2.353269 2.076298 1.966185 1.785187 1.871996 1.904530 1.937143 2.147193 2.194853 2.468130 2.301434 2.315893 1.947245 2.473184 1.910661 2.843641 2.912940 2.471193 2.559277 2.526031 2.216624 2.453360 2.346193 2.676011 2.498449 2.499051 2.881887 2.479219 2.590202 2.927695 2.697517 2.389518 2.798626 2.843893 3.085804 2.975487 2.872116 2.911539 2.683010 2.756113 2.820144 2.779748 2.769439 2.902152 2.840048 2.907559 2.721197 2.709363 2.733357 2.821547 2.713397 2.601520 2.572920 2.574473 2.717926 2.784855 2.808460 2.756508 2.685001 2.670481 2.821413 2.955925 2.809385 2.839425 2.845905 2.982824 2.976743 2.956716 3.044475 3.162976 3.087380 3.063118 3.520433 3.138613 4.137868 4.542727 4.877766 5.039484 5.339984 57.409867 57.406988 57.406726 57.406589 57.408676 57.399940 57.389310 57.402547 57.402003 57.382109 57.384437 57.400022 57.399463 57.393211 57.389577 80.072426 80.069938 105.852526 105.848222 105.848385 105.841288</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.880035578282D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4757.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 16:24:23 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.455784 -0.439648 -0.280741 -0.258725 -0.171123 -0.389044 0.475217 0.136818 0.205441 -0.419524 -0.442604 -0.479385 0.100891 -0.354191 -0.374751 -0.340388 -0.349308 -0.335874 0.189901 -0.257519 -0.689040 0.241687 0.220414 0.231014 0.240692 0.206576 0.230093 0.232393 0.307110 0.286572 0.225243 0.220845 0.223552 0.207105 0.364315 0.345504 0.225847 0.214065 0.220268 0.225105 0.260985</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-14.01519 -10.02038 -9.95030 -9.94835 -9.94665 -9.94114 -9.93736 -9.93079 -9.92922 -9.92325 -9.91219 -9.91032 -9.90757 -9.90177 -9.88719 -9.88672 -0.99065 -0.92971 -0.91352 -0.90911 -0.89972 -0.86163 -0.76413 -0.72994 -0.69577 -0.69143 -0.67935 -0.65687 -0.63373 -0.60610 -0.57966 -0.57199 -0.56002 -0.54742 -0.51490 -0.50006 -0.48074 -0.46975 -0.45689 -0.44668 -0.44283 -0.43353 -0.41794 -0.41311 -0.40962 -0.39973 -0.39734 -0.38442 -0.38275 -0.37873 -0.37186 -0.36861 -0.35764 -0.34977 -0.34760 -0.34106 -0.33481 -0.32266 -0.32156 -0.31861 -0.30339 -0.29767 -0.28604 -0.28523 -0.25545 -0.24942 -0.24413 -0.23661 -0.22390 -0.22115 -0.20089 -0.19271 -0.15504</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.06744 -0.03531 -0.00115 0.02753 0.04098 0.05667 0.06088 0.06393 0.08241 0.09752 0.10003 0.10252 0.10720 0.10890 0.11251 0.12285 0.12691 0.13055 0.13532 0.14110 0.14935 0.15320 0.15457 0.16287 0.16456 0.17078 0.17445 0.18140 0.19057 0.19261 0.19762 0.20116 0.20426 0.21045 0.21575 0.22328 0.23492 0.24699 0.25101 0.25471 0.26322 0.26369 0.27521 0.28154 0.28544 0.28687 0.29106 0.29913 0.30299 0.30472 0.31088 0.31419 0.31953 0.32598 0.33336 0.33642 0.34833 0.35271 0.35789 0.36184 0.37105 0.37401 0.38106 0.38634 0.39647 0.40205 0.40383 0.41145 0.42069 0.42618 0.43146 0.44411 0.45333 0.45767 0.47397 0.47634 0.49582 0.50233 0.50996 0.51416 0.52657 0.53581 0.53969 0.54990 0.56873 0.58060 0.60059 0.61602 0.63828 0.64933 0.65378 0.67674 0.69521 0.70300 0.72910 0.73364 0.74717 0.75304 0.76879 0.77943 0.78964 0.81414 0.82702 0.84338 0.86827 0.86987 0.87135 0.88706 0.90276 0.91231 0.92381 0.93123 0.94299 0.94897 0.96374 0.96626 0.98147 0.99646 1.00159 1.01726 1.02680 1.04794 1.06555 1.08376 1.08692 1.08928 1.09211 1.10597 1.11083 1.12135 1.13047 1.14008 1.15981 1.18478 1.19796 1.20638 1.23311 1.24790 1.26556 1.29639 1.31544 1.36034 1.40785 1.44035 1.45467 1.48315 1.58772 1.63500 1.68954 1.73616 1.76681 22.28928 22.48535 22.49234 22.50754 22.50854 22.58492 22.58938 22.59879 22.60906 22.62116 22.63893 22.66339 22.74584 22.76355 22.83259 31.47764 31.57633 41.47088 41.51929 41.53461 41.57489</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="250">-18.79228 -18.76446 -18.74761 -18.73339 -14.05987 -14.01519 -10.02038 -9.95030 -9.94835 -9.94665 -9.94114 -9.93736 -9.93079 -9.92922 -9.92325 -9.91219 -9.91032 -9.90757 -9.90177 -9.88719 -9.88672 -0.99065 -0.92971 -0.91352 -0.90911 -0.89972 -0.86163 -0.76413 -0.72994 -0.69577 -0.69143 -0.67935 -0.65687 -0.63373 -0.60610 -0.57966 -0.57199 -0.56002 -0.54742 -0.51490 -0.50006 -0.48074 -0.46975 -0.45689 -0.44668 -0.44283 -0.43353 -0.41794 -0.41311 -0.40962 -0.39973 -0.39734 -0.38442 -0.38275 -0.37873 -0.37186 -0.36861 -0.35764 -0.34977 -0.34760 -0.34106 -0.33481 -0.32266 -0.32156 -0.31861 -0.30339 -0.29767 -0.28604 -0.28523 -0.25545 -0.24942 -0.24413 -0.23661 -0.22390 -0.22115 -0.20089 -0.19271 -0.15504 -0.06744 -0.03531 -0.00115 0.02753 0.04098 0.05667 0.06088 0.06393 0.08241 0.09752 0.10003 0.10252 0.10720 0.10890 0.11251 0.12285 0.12691 0.13055 0.13532 0.14110 0.14935 0.15320 0.15457 0.16287 0.16456 0.17078 0.17445 0.18140 0.19057 0.19261 0.19762 0.20116 0.20426 0.21045 0.21575 0.22328 0.23492 0.24699 0.25101 0.25471 0.26322 0.26369 0.27521 0.28154 0.28544 0.28687 0.29106 0.29913 0.30299 0.30472 0.31088 0.31419 0.31953 0.32598 0.33336 0.33642 0.34833 0.35271 0.35789 0.36184 0.37105 0.37401 0.38106 0.38634 0.39647 0.40205 0.40383 0.41145 0.42069 0.42618 0.43146 0.44411 0.45333 0.45767 0.47397 0.47634 0.49582 0.50233 0.50996 0.51416 0.52657 0.53581 0.53969 0.54990 0.56873 0.58060 0.60059 0.61602 0.63828 0.64933 0.65378 0.67674 0.69521 0.70300 0.72910 0.73364 0.74717 0.75304 0.76879 0.77943 0.78964 0.81414 0.82702 0.84338 0.86827 0.86987 0.87135 0.88706 0.90276 0.91231 0.92381 0.93123 0.94299 0.94897 0.96374 0.96626 0.98147 0.99646 1.00159 1.01726 1.02680 1.04794 1.06555 1.08376 1.08692 1.08928 1.09211 1.10597 1.11083 1.12135 1.13047 1.14008 1.15981 1.18478 1.19796 1.20638 1.23311 1.24790 1.26556 1.29639 1.31544 1.36034 1.40785 1.44035 1.45467 1.48315 1.58772 1.63500 1.68954 1.73616 1.76681 22.28928 22.48535 22.49234 22.50754 22.50854 22.58492 22.58938 22.59879 22.60906 22.62116 22.63893 22.66339 22.74584 22.76355 22.83259 31.47764 31.57633 41.47088 41.51929 41.53461 41.57489</array>
                        <matrix cols="250"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.481643 -0.450703 -0.286604 -0.306290 -0.174627 -0.390939 0.443790 0.147450 0.221061 -0.431740 -0.418031 -0.502567 0.111640 -0.364554 -0.358247 -0.335021 -0.339904 -0.326508 0.186163 -0.259093 -0.666628 0.246843 0.221149 0.234033 0.238877 0.256948 0.232391 0.225523 0.310709 0.281348 0.226652 0.222402 0.217657 0.200563 0.376817 0.347948 0.234557 0.218314 0.215440 0.222609 0.252216</array>
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                            dictRef="x:d"
                            size="3">1.64181802e-01 1.97704452e+00 -2.96286908e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4173 5.0251 -0.7531</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0984</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.8748 -116.7273 -124.3602</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6328 9.8211 1.1808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4460 -2.4065 -10.0395 3.6328 9.8211 1.1808</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.8225 134.3470 30.1449 21.6738 -15.5714 -67.4092 -22.0541 -10.5519 23.4857 17.2541</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7049.5914 -2402.0654 -360.8681 -65.8315 493.6239 316.6801 49.5926 76.4975 2.7333 -1489.4146 -1215.0956 -495.4986 -32.4866 13.3845 40.5030</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">-992.7313677</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.059E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.863E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.2533059,-1.7892071,-7.4640988,2.7009273,7.3017369,0.8779205</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1641818 1.9770445 -0.2962869</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.20434102"
                        y3="-3.33132755"
                        z3="0.19617825">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000096079 0.000043236 0.000103309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021523 0.000010613 -0.000022269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000141936 -0.000015543 -0.000081424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006907 -0.000001692 -0.000036248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009182 0.000053432 -0.000025067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000074110 0.000072252 -0.000276017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000051244 -0.000037553 -0.000003084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000112432 -0.000057115 0.000028417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013530 -0.000004462 0.000156707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000167437 0.000101454 0.000052708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000043407 -0.000028518 0.000006058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000086640 -0.000015726 0.000015169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000126106 -0.000004111 -0.000170105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000022396 0.000012685 -0.000030235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000051483 0.000031242 0.000013706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000065331 -0.000033746 0.000246984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006557 0.000038701 -0.000044999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000048742 -0.000054314 -0.000014633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000126164 0.000024891 0.000046609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000032030 0.000019250 0.000024043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008183 -0.000031477 0.000026291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008631 -0.000030030 0.000036839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000020164 -0.000007614 -0.000084810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000019535 -0.000020533 0.000030266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000020375 0.000028400 -0.000020820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014322 -0.000008693 0.000024282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000021773 0.000000613 -0.000017281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008029 0.000004996 -0.000002227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013617 0.000001876 -0.000069375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005721 -0.000019386 0.000036795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000045774 -0.000014384 0.000000738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000033091 -0.000026420 0.000030221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000015017 -0.000003728 0.000019992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007913 -0.000023837 0.000013695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000055039 -0.000034633 -0.000031714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003606 -0.000000842 0.000015089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000014944 -0.000003125 0.000014005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000015301 0.000016027 0.000007332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000015575 0.000006360 0.000002841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000006633 0.000002617 -0.000014257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000009039 0.000008836 -0.000007533</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.18009245"
                        y3="0.53500568"
                        z3="-0.46620069"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.23918694"
                        y3="-0.11321866"
                        z3="-0.71905589"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.33572284"
                        y3="-1.46379076"
                        z3="-0.53932654"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.64885431"
                        y3="-0.55588537"
                        z3="0.09565015"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.62195958"
                        y3="3.10879727"
                        z3="0.1199415"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.65886529"
                        y3="0.44325262"
                        z3="0.06585164"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.70069157"
                        y3="1.04006453"
                        z3="-0.16719966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3962619"
                        y3="2.40455599"
                        z3="0.12984916"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27277998"
                        y3="-1.94434555"
                        z3="-0.2455927"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.05951249"
                        y3="-0.24092647"
                        z3="0.35306345"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.32007338"
                        y3="0.07822956"
                        z3="-0.23842873"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.14207292"
                        y3="0.94006153"
                        z3="-0.32967368"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.94466036"
                        y3="1.82732138"
                        z3="0.3575647"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.93215577"
                        y3="2.80780385"
                        z3="0.38195794"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.66461966"
                        y3="2.23445804"
                        z3="-0.15374198"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.33922009"
                        y3="-2.63831516"
                        z3="0.81232153"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.81079001"
                        y3="0.22885097"
                        z3="-0.90924569"/>
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                        id="a19"
                        x3="2.8616174"
                        y3="-0.30922069"
                        z3="-0.53438818"/>
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                        id="a20"
                        x3="5.06725853"
                        y3="-1.34629371"
                        z3="-0.87238669"/>
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                        id="a21"
                        x3="5.46455915"
                        y3="-1.91226843"
                        z3="0.49451768"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.7565139"
                        y3="-1.98901399"
                        z3="-1.22641035"/>
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                        id="a23"
                        x3="-3.20878665"
                        y3="-2.51854422"
                        z3="-0.35667271"/>
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                        x3="-4.15360083"
                        y3="0.53801858"
                        z3="1.13139625"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.56700684"
                        y3="-1.13880881"
                        z3="0.74756842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.05110491"
                        y3="-0.93607738"
                        z3="-0.52172825"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.97097503"
                        y3="2.14374489"
                        z3="0.56527521"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.19081744"
                        y3="3.85014951"
                        z3="0.59907391"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.72910982"
                        y3="4.10439008"
                        z3="0.30482044"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.70063435"
                        y3="2.56267353"
                        z3="-0.1928391"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.01221853"
                        y3="-1.8854672"
                        z3="1.55617035"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.8954882"
                        y3="-3.42983193"
                        z3="1.34176916"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.3147703"
                        y3="1.12559923"
                        z3="-1.33579287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.80391885"
                        y3="-0.57662796"
                        z3="-1.67410404"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.56160635"
                        y3="-2.71475395"
                        z3="0.03705491"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.72461925"
                        y3="0.82610245"
                        z3="-1.23928042"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.49379274"
                        y3="-2.08582963"
                        z3="-1.45810976"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.9419053"
                        y3="-1.00100807"
                        z3="-1.44725008"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.142921"
                        y3="-2.77537835"
                        z3="0.35917095"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.98860381"
                        y3="-1.15223538"
                        z3="1.09980821"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.57434401"
                        y3="-2.25800948"
                        z3="1.0459242"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20N2O4/c1-2-21-15(20)13-10-16-14-4-3-11(9-12(13)14)17(5-7-18)6-8-19/h3-4,9-10,16,18-19H,2,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,10,11,17,18,12,16,7,8,13,9,19,6,5,1,2,4,3/E:(5,6)(7,8)(18,19)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:41OOOO1NNC3C3C3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s8;s7;s9s14;s6s13;s1s10;s2s11;s3s4s13;s3;s20;s10;s10;s11;s11;s12;s14;s15;s6;s16;s17;s17;s18;s18;s1;s2;s20;s20;s21;s21;s21;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251782</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.20434"
                        y3="-3.33133"
                        z3="0.19618"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.18009"
                        y3="0.53501"
                        z3="-0.4662"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.23919"
                        y3="-0.11322"
                        z3="-0.71906"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.33572"
                        y3="-1.46379"
                        z3="-0.53933"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.64885"
                        y3="-0.55589"
                        z3="0.09565"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.62196"
                        y3="3.1088"
                        z3="0.11994"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.65887"
                        y3="0.44325"
                        z3="0.06585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.70069"
                        y3="1.04007"
                        z3="-0.1672"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.39626"
                        y3="2.40456"
                        z3="0.12985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27278"
                        y3="-1.94435"
                        z3="-0.24559"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.05951"
                        y3="-0.24093"
                        z3="0.35306"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.32007"
                        y3="0.07823"
                        z3="-0.23843"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.14207"
                        y3="0.94006"
                        z3="-0.32967"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.94466"
                        y3="1.82732"
                        z3="0.35757"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.93216"
                        y3="2.8078"
                        z3="0.38196"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.66462"
                        y3="2.23446"
                        z3="-0.15374"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.33922"
                        y3="-2.63832"
                        z3="0.81232"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.81079"
                        y3="0.22885"
                        z3="-0.90925"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.86162"
                        y3="-0.30922"
                        z3="-0.53439"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.06726"
                        y3="-1.34629"
                        z3="-0.87239"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.46456"
                        y3="-1.91227"
                        z3="0.49452"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.75651"
                        y3="-1.98901"
                        z3="-1.22641"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.20879"
                        y3="-2.51854"
                        z3="-0.35667"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1536"
                        y3="0.53802"
                        z3="1.1314"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.56701"
                        y3="-1.13881"
                        z3="0.74757"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.05111"
                        y3="-0.93608"
                        z3="-0.52173"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.97098"
                        y3="2.14375"
                        z3="0.56528"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.19082"
                        y3="3.85015"
                        z3="0.59907"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.72911"
                        y3="4.10439"
                        z3="0.30482"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.70063"
                        y3="2.56267"
                        z3="-0.19284"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.01222"
                        y3="-1.88547"
                        z3="1.55617"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.89549"
                        y3="-3.42983"
                        z3="1.34177"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.31477"
                        y3="1.1256"
                        z3="-1.33579"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.80392"
                        y3="-0.57663"
                        z3="-1.6741"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.56161"
                        y3="-2.71475"
                        z3="0.03706"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.72462"
                        y3="0.8261"
                        z3="-1.23928"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.49379"
                        y3="-2.08583"
                        z3="-1.45811"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.94191"
                        y3="-1.00101"
                        z3="-1.44725"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.14292"
                        y3="-2.77538"
                        z3="0.35917"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.9886"
                        y3="-1.15224"
                        z3="1.09981"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.57434"
                        y3="-2.25801"
                        z3="1.04592"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <formula concise="C15H20N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</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/C15H20N2O4/c1-2-21-15(20)13-10-16-14-4-3-11(9-12(13)14)17(5-7-18)6-8-19/h3-4,9-10,16,18-19H,2,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,10,11,17,18,12,16,7,8,13,9,19,6,5,1,2,4,3/E:(5,6)(7,8)(18,19)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:41OOOO1NNC3C3C3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s8;s7;s9s14;s6s13;s1s10;s2s11;s3s4s13;s3;s20;s10;s10;s11;s11;s12;s14;s15;s6;s16;s17;s17;s18;s18;s1;s2;s20;s20;s21;s21;s21;/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-12999.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=000251782-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000251782</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000281 0.000070 0.051230 0.011399</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">-5.770535e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1675.8732940356</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.204341"
                                 y3="-3.331328"
                                 z3="0.196178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.180092"
                                 y3="0.535006"
                                 z3="-0.466201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.239187"
                                 y3="-0.113219"
                                 z3="-0.719056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.335723"
                                 y3="-1.463791"
                                 z3="-0.539327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.648854"
                                 y3="-0.555885"
                                 z3="0.09565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.62196"
                                 y3="3.108797"
                                 z3="0.119942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.658865"
                                 y3="0.443253"
                                 z3="0.065852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.700692"
                                 y3="1.040065"
                                 z3="-0.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.396262"
                                 y3="2.404556"
                                 z3="0.129849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.27278"
                                 y3="-1.944346"
                                 z3="-0.245593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.059512"
                                 y3="-0.240926"
                                 z3="0.353063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.320073"
                                 y3="0.07823"
                                 z3="-0.238429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.142073"
                                 y3="0.940062"
                                 z3="-0.329674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.94466"
                                 y3="1.827321"
                                 z3="0.357565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.932156"
                                 y3="2.807804"
                                 z3="0.381958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.66462"
                                 y3="2.234458"
                                 z3="-0.153742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.33922"
                                 y3="-2.638315"
                                 z3="0.812322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.81079"
                                 y3="0.228851"
                                 z3="-0.909246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.861617"
                                 y3="-0.309221"
                                 z3="-0.534388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.067259"
                                 y3="-1.346294"
                                 z3="-0.872387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.464559"
                                 y3="-1.912268"
                                 z3="0.494518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.756514"
                                 y3="-1.989014"
                                 z3="-1.22641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.208787"
                                 y3="-2.518544"
                                 z3="-0.356673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.153601"
                                 y3="0.538019"
                                 z3="1.131396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.567007"
                                 y3="-1.138809"
                                 z3="0.747568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.051105"
                                 y3="-0.936077"
                                 z3="-0.521728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.970975"
                                 y3="2.143745"
                                 z3="0.565275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.190817"
                                 y3="3.85015"
                                 z3="0.599074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.72911"
                                 y3="4.10439"
                                 z3="0.30482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.700634"
                                 y3="2.562674"
                                 z3="-0.192839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.012219"
                                 y3="-1.885467"
                                 z3="1.55617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.895488"
                                 y3="-3.429832"
                                 z3="1.341769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.31477"
                                 y3="1.125599"
                                 z3="-1.335793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.803919"
                                 y3="-0.576628"
                                 z3="-1.674104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.561606"
                                 y3="-2.714754"
                                 z3="0.037055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.724619"
                                 y3="0.826102"
                                 z3="-1.23928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.493793"
                                 y3="-2.08583"
                                 z3="-1.45811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.941905"
                                 y3="-1.001008"
                                 z3="-1.44725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.142921"
                                 y3="-2.775378"
                                 z3="0.359171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.988604"
                                 y3="-1.152235"
                                 z3="1.099808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.574344"
                                 y3="-2.258009"
                                 z3="1.045924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H20N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O4/c1-2-21-15(20)13-10-16-14-4-3-11(9-12(13)14)17(5-7-18)6-8-19/h3-4,9-10,16,18-19H,2,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,10,11,17,18,12,16,7,8,13,9,19,6,5,1,2,4,3/E:(5,6)(7,8)(18,19)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:41OOOO1NNC3C3C3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s8;s7;s9s14;s6s13;s1s10;s2s11;s3s4s13;s3;s20;s10;s10;s11;s11;s12;s14;s15;s6;s16;s17;s17;s18;s18;s1;s2;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 7.148208 0.000000 5.562268 10.442486 0.000000 3.237373 8.747551 2.340838 0.000000 3.699842 3.738363 6.950166 5.106221 0.000000 6.694505 8.236503 4.234995 4.674682 5.627640 0.000000 4.047232 4.553350 5.976015 4.467638 1.406856 4.227513 0.000000 4.478862 6.905771 3.762387 3.013486 3.719624 2.282726 2.444996 0.000000 5.767624 6.862866 4.672034 4.378746 4.247130 1.413644 2.841540 1.429249 0.000000 2.529293 4.632811 6.781070 4.642791 1.478412 6.390373 2.484858 4.213596 5.116414 0.000000 4.943434 2.402108 8.368641 6.571970 1.468134 6.599554 2.512707 4.956930 5.186745 2.540165 0.000000 3.439093 5.882206 4.588519 3.085712 2.436582 3.617217 1.420631 1.404337 2.461820 2.811393 3.799359 0.000000 4.901729 8.333135 2.378846 2.420736 5.037037 2.275101 3.853620 1.453952 2.324599 5.274259 6.349844 2.610219 0.000000 5.446688 4.504171 6.569990 5.473346 2.498832 3.797292 1.443059 2.809455 2.421770 3.833658 2.958085 2.460449 4.238032 0.000000 6.184915 5.781506 6.040480 5.456585 3.787272 2.585103 2.493818 2.468333 1.410979 4.977351 4.367602 2.865327 3.666847 1.409648 0.000000 6.271472 9.011920 2.882781 3.732813 6.006764 1.387988 4.684993 2.298645 2.292336 6.469062 7.183198 3.683054 1.406936 4.655390 3.681372 0.000000 1.465555 5.927784 6.311882 4.087991 2.562279 6.502098 3.186762 4.318702 5.376636 1.572359 3.654912 3.085831 5.121361 4.529378 5.478241 6.380277 0.000000 5.925893 1.471397 9.058436 7.353538 2.509899 7.122752 3.306269 5.620065 5.738188 3.406569 1.542249 4.543041 7.013133 3.517757 4.833426 7.776567 4.820398 0.000000 4.366573 9.081292 1.403645 1.268708 5.551854 3.694285 4.621825 2.573907 3.726093 5.396209 6.978127 3.218829 1.456145 5.334856 4.994822 2.579535 4.988521 7.700381 0.000000 5.733407 11.410836 1.493214 2.754274 7.816664 5.718622 7.023070 5.025824 6.073843 7.390988 9.274778 5.608433 3.752156 7.794333 7.404248 4.371603 6.749114 10.002914 2.460614 0.000000 5.851424 11.937756 2.492163 3.325595 8.235675 6.333796 7.515012 5.643454 6.667502 7.772722 9.670642 6.161271 4.455782 8.300591 7.950454 5.045318 6.849785 10.589511 3.225479 1.531863 0.000000 2.496959 5.149431 6.302733 4.182624 2.144288 6.262142 2.755975 4.041671 5.077139 1.109292 3.294594 2.704250 4.958085 4.136277 5.126000 6.207637 2.179944 3.787891 4.962634 6.863111 7.423704 0.000000 3.161164 4.262020 7.835128 5.646898 2.090491 7.431705 3.369425 5.289955 6.121274 1.103699 2.532785 3.886114 6.371372 4.581997 5.839401 7.558381 2.208206 3.227992 6.462391 8.374549 8.736076 1.773680 0.000000 5.607418 2.580502 8.619001 6.993560 2.129239 6.402269 2.714419 5.050006 5.018796 3.405249 1.105174 4.096799 6.475483 2.672178 4.011395 7.142662 4.255778 2.166034 7.259885 9.622372 9.945779 4.206087 3.528399 0.000000 4.913657 2.622391 8.986205 7.029182 2.108105 7.532555 3.380081 5.773469 6.129523 2.626545 1.104255 4.526569 7.105907 3.978283 5.377878 8.030425 3.559680 2.162165 7.583936 9.771714 10.064521 3.538122 2.228851 1.769175 0.000000 2.505214 6.303305 4.372944 2.444533 2.697036 4.424013 2.198339 2.143834 3.432859 2.455340 4.161228 1.086932 2.892544 3.463391 3.950892 4.190808 2.517249 4.915468 2.979439 5.146736 5.692825 2.124541 3.535873 4.662215 4.695272 0.000000 6.145480 3.735026 7.663539 6.511183 2.759042 4.714308 2.205160 3.903302 3.405276 4.225810 2.629943 3.455369 5.328513 1.093888 2.152060 5.682002 5.058829 3.037425 6.422261 8.880341 9.360261 4.665270 4.758517 2.073030 3.654546 4.380927 0.000000 7.260102 6.084230 6.850599 6.478457 4.668239 2.948031 3.479992 3.472976 2.197438 5.954854 5.002683 3.960680 4.520989 2.172198 1.095687 4.247539 6.493664 5.337887 5.916699 8.266302 8.804000 6.143960 6.748772 4.475675 6.025813 5.046098 2.466155 0.000000 7.683745 8.711513 5.013685 5.664380 6.397537 1.018266 4.993937 3.266578 2.167149 7.273602 7.238249 4.550191 3.253628 4.322547 2.961321 2.140585 7.425381 7.698315 4.633228 6.499155 7.084472 7.184971 8.287560 6.928818 8.205379 5.409127 5.099291 2.945708 0.000000 7.080920 10.090337 2.779811 4.265613 7.079875 2.171858 5.769150 3.364320 3.323854 7.483160 8.269102 4.726587 2.254042 5.719531 4.674743 1.087465 7.311687 8.854621 3.011376 4.196365 4.858909 7.180989 8.578212 8.218384 9.107098 5.140523 6.727600 5.119669 2.551756 0.000000 2.143072 6.054386 5.991225 3.972107 2.565050 5.826176 2.839390 3.803000 4.735241 2.199734 3.665785 2.748774 4.635685 4.011346 4.838592 5.780720 1.107709 4.997775 4.675638 6.568763 6.563267 2.882264 2.980716 3.990238 3.721270 2.478455 4.588371 5.817666 6.705158 6.712375 0.000000 2.045009 6.111181 7.271943 5.030605 3.221792 7.524558 4.084696 5.384897 6.384430 2.206521 3.978651 4.157578 6.179935 5.348713 6.384148 7.423969 1.102836 5.191533 5.990678 7.597596 7.562482 2.948019 2.332360 4.570249 3.569156 3.618450 5.729256 7.351619 8.424813 8.341566 1.791981 0.000000 6.253540 2.141125 8.665173 7.181111 2.766169 6.426274 3.079616 5.150513 5.096828 3.844843 2.187414 4.273031 6.537394 2.996214 4.150007 7.165103 5.256933 1.110016 7.362166 9.713262 10.402593 4.032053 3.932131 2.541308 3.087322 4.805419 2.540958 4.574491 6.934933 8.223030 5.323233 5.811559 0.000000 5.678243 2.142105 9.105198 7.283493 2.788685 7.621868 3.736170 5.931711 6.259679 3.212158 2.185462 4.753407 7.235651 4.252295 5.538260 8.123594 4.736772 1.110789 7.754412 9.933544 10.579626 3.388501 2.837447 3.088071 2.497333 4.903714 3.971767 6.149651 8.276988 9.185684 5.150215 5.069047 1.803136 0.000000 0.996072 7.500980 4.567745 2.246022 3.869264 5.919879 3.860613 3.762942 5.122820 2.950790 5.251135 2.941770 3.998756 5.197551 5.731399 5.380871 2.054269 6.198624 3.376860 4.795902 4.989209 2.738014 3.795969 5.831920 5.412126 1.962484 6.030187 6.817977 6.923546 6.144721 2.339306 2.872443 6.357049 6.023994 0.000000 7.865036 0.989393 11.016261 9.371411 4.505972 8.759199 5.245170 7.505357 7.421117 5.336822 3.282819 6.525276 8.913955 5.138128 6.333102 9.556133 6.724119 2.031840 9.678933 11.995929 12.612723 5.710264 4.932213 3.509021 3.530401 6.939448 4.368346 6.568666 9.197660 10.620575 6.913658 6.935077 2.430306 2.417811 8.200961 0.000000 5.134238 11.035601 2.121843 2.426594 7.468086 6.141809 6.824509 5.081858 6.282909 6.875807 8.935494 5.417018 3.994994 7.750039 7.534881 4.869511 6.283641 9.603867 2.583331 1.104015 2.187525 6.255349 7.792955 9.400401 9.373364 4.780674 8.815109 8.472465 7.005014 4.882479 6.280302 7.104124 9.376514 9.421878 4.253605 11.592239 0.000000 6.775514 12.258247 2.053700 3.747405 8.739555 6.165104 7.883341 5.768433 6.696213 8.355532 10.190544 6.468259 4.410833 8.570572 8.068814 4.783513 7.797514 10.836164 3.286345 1.102132 2.197434 7.764701 9.339563 10.532676 10.736547 6.064402 9.663289 8.865489 6.847078 4.392798 7.626443 8.666172 10.475412 10.756593 5.838468 12.799313 1.809416 0.000000 6.373647 12.786576 3.445848 4.125811 9.071433 7.424273 8.444731 6.667273 7.740051 8.478230 10.512522 7.090169 5.503252 9.305579 9.012722 6.120467 7.497104 11.428826 4.200873 2.171650 1.106098 8.095277 9.382582 10.844044 10.841207 6.521117 10.358733 9.886298 8.174099 5.896124 7.308952 8.124643 11.289545 11.349098 5.590931 13.457314 2.549041 2.540070 0.000000 6.627033 12.384520 2.729154 4.015890 8.716057 6.179329 7.880256 5.862892 6.698199 8.407616 10.116953 6.565389 4.606183 8.506783 8.005881 4.908151 7.482519 11.071161 3.627577 2.185426 1.103925 8.130089 9.411702 10.282134 10.561495 6.257331 9.561551 8.764626 6.812298 4.550417 7.053894 8.210049 10.829598 11.158157 5.746583 13.077125 3.106285 2.551971 1.790796 0.000000 4.970907 11.213623 2.797786 2.855736 7.481633 6.194887 6.863691 5.230119 6.327328 6.974920 8.893377 5.573409 4.246866 7.724065 7.511648 5.026779 5.930383 9.903934 3.037860 2.180391 1.102755 6.731688 7.912792 9.165266 9.214441 5.059626 8.748617 8.411086 7.008902 5.053404 5.622173 6.581749 9.804985 9.908452 4.162751 11.933167 2.511239 3.109050 1.788780 1.796043 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.012042"
                                 y3="-3.310457"
                                 z3="-0.276813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.215915"
                                 y3="0.123856"
                                 z3="0.440771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.225452"
                                 y3="0.223947"
                                 z3="0.55624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.42134"
                                 y3="-1.260557"
                                 z3="0.411502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.623314"
                                 y3="-0.716139"
                                 z3="-0.16171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.373586"
                                 y3="3.244124"
                                 z3="-0.268728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.707066"
                                 y3="0.351401"
                                 z3="-0.152098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.606574"
                                 y3="1.117103"
                                 z3="0.044821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.201408"
                                 y3="2.454024"
                                 z3="-0.257228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.1444"
                                 y3="-2.071508"
                                 z3="0.183714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.056143"
                                 y3="-0.504795"
                                 z3="-0.402024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.341716"
                                 y3="0.085346"
                                 z3="0.136393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.053418"
                                 y3="1.121626"
                                 z3="0.188344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.094977"
                                 y3="1.709221"
                                 z3="-0.449197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.155648"
                                 y3="2.759347"
                                 z3="-0.493951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.479639"
                                 y3="2.448671"
                                 z3="-0.003378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.17749"
                                 y3="-2.705082"
                                 z3="-0.88211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.822533"
                                 y3="-0.080236"
                                 z3="0.867199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.863144"
                                 y3="-0.071425"
                                 z3="0.391648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.141586"
                                 y3="-0.945575"
                                 z3="0.706581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.560453"
                                 y3="-1.492186"
                                 z3="-0.661765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.613471"
                                 y3="-2.071629"
                                 z3="1.157697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.035378"
                                 y3="-2.710267"
                                 z3="0.311373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.215916"
                                 y3="0.259432"
                                 z3="-1.184225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.503194"
                                 y3="-1.439657"
                                 z3="-0.783544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.00284"
                                 y3="-0.904937"
                                 z3="0.422821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.143937"
                                 y3="1.949878"
                                 z3="-0.645051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.491065"
                                 y3="3.778842"
                                 z3="-0.714532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.406779"
                                 y3="4.24338"
                                 z3="-0.461737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.489929"
                                 y3="2.850385"
                                 z3="0.019416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.91497"
                                 y3="-1.936522"
                                 z3="-1.635382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.682564"
                                 y3="-3.538375"
                                 z3="-1.398608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.386426"
                                 y3="0.85292"
                                 z3="1.280921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.748024"
                                 y3="-0.877267"
                                 z3="1.637292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.733913"
                                 y3="-2.639512"
                                 z3="-0.132272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.769716"
                                 y3="0.381217"
                                 z3="1.21921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.630233"
                                 y3="-1.719687"
                                 z3="1.305009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.996725"
                                 y3="-0.534254"
                                 z3="1.26716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.300561"
                                 y3="-2.303539"
                                 z3="-0.529857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.020794"
                                 y3="-0.701312"
                                 z3="-1.279223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.690126"
                                 y3="-1.904893"
                                 z3="-1.198675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H20N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O4/c1-2-21-15(20)13-10-16-14-4-3-11(9-12(13)14)17(5-7-18)6-8-19/h3-4,9-10,16,18-19H,2,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,10,11,17,18,12,16,7,8,13,9,19,6,5,1,2,4,3/E:(5,6)(7,8)(18,19)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:41OOOO1NNC3C3C3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s8;s7;s9s14;s6s13;s1s10;s2s11;s3s4s13;s3;s20;s10;s10;s11;s11;s12;s14;s15;s6;s16;s17;s17;s18;s18;s1;s2;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4996108 0.1634658 0.1279219</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= 13861 NPrTT= 70626 LenC2= 11855 LenP2D= 37276.</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= 250 RedAO= T EigKep= 3.25D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-992.354588518464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.471631932163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117043413699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.528298639781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056666707618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.913863107395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.614435532386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.682744617803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.768881510408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.726902704892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044158087089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731127557151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004224852259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731349863600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222306449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731385900657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036037056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731398488604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012587948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731352088634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046399971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731352182610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731352343604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731352530119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731352558090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731352559274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731352559415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.731352559363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</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">-992.731352559</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.880036862867e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.670683918969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.014075586087e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=500327048.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209548 IEndB=      209548 NGot=   939524096 MDV=   447103549</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103549 LenY=   447040608</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523432 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=500129611.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.79D+02 1.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.83D+02 2.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.00D-01 6.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.48D-04 1.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.80D-08 1.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.23D-12 2.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.83D-15 3.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 580 with 126 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 207.30 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">296.603 -6.885 213.378 -9.433 -8.290 111.905</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">507.913 -35.787 436.047 -36.861 -32.769 180.697</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">PT3694.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 16:39:57 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.79228 -18.76446 -18.74760 -18.73339 -14.05987 -14.01518 -10.02038 -9.95029 -9.94834 -9.94666 -9.94114 -9.93736 -9.93079 -9.92922 -9.92326 -9.91219 -9.91032 -9.90756 -9.90176 -9.88719 -9.88671 -0.99065 -0.92971 -0.91352 -0.90910 -0.89972 -0.86163 -0.76413 -0.72993 -0.69577 -0.69143 -0.67935 -0.65687 -0.63373 -0.60609 -0.57966 -0.57199 -0.56002 -0.54741 -0.51489 -0.50005 -0.48073 -0.46975 -0.45689 -0.44668 -0.44282 -0.43353 -0.41794 -0.41311 -0.40962 -0.39973 -0.39734 -0.38442 -0.38275 -0.37873 -0.37186 -0.36861 -0.35763 -0.34977 -0.34760 -0.34106 -0.33481 -0.32266 -0.32155 -0.31861 -0.30339 -0.29767 -0.28604 -0.28523 -0.25545 -0.24941 -0.24413 -0.23661 -0.22390 -0.22114 -0.20089 -0.19270 -0.15504</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.06744 -0.03531 -0.00114 0.02753 0.04099 0.05668 0.06088 0.06393 0.08240 0.09752 0.10003 0.10252 0.10721 0.10890 0.11251 0.12286 0.12691 0.13056 0.13532 0.14110 0.14935 0.15320 0.15457 0.16288 0.16456 0.17079 0.17446 0.18140 0.19058 0.19262 0.19762 0.20116 0.20426 0.21045 0.21576 0.22328 0.23496 0.24701 0.25102 0.25471 0.26323 0.26369 0.27522 0.28154 0.28544 0.28690 0.29107 0.29914 0.30299 0.30473 0.31088 0.31420 0.31954 0.32600 0.33337 0.33643 0.34833 0.35271 0.35791 0.36184 0.37106 0.37402 0.38109 0.38634 0.39648 0.40205 0.40385 0.41145 0.42070 0.42618 0.43147 0.44412 0.45333 0.45767 0.47398 0.47636 0.49583 0.50235 0.50995 0.51418 0.52659 0.53582 0.53969 0.54993 0.56874 0.58062 0.60059 0.61602 0.63828 0.64933 0.65378 0.67675 0.69518 0.70302 0.72910 0.73365 0.74719 0.75306 0.76879 0.77943 0.78964 0.81415 0.82702 0.84337 0.86827 0.86988 0.87134 0.88706 0.90276 0.91230 0.92381 0.93124 0.94299 0.94897 0.96374 0.96626 0.98146 0.99645 1.00160 1.01727 1.02680 1.04796 1.06555 1.08375 1.08692 1.08929 1.09212 1.10600 1.11084 1.12136 1.13048 1.14008 1.15984 1.18479 1.19796 1.20638 1.23315 1.24791 1.26558 1.29642 1.31545 1.36034 1.40786 1.44036 1.45468 1.48316 1.58773 1.63500 1.68954 1.73616 1.76679 22.28929 22.48535 22.49234 22.50754 22.50854 22.58493 22.58938 22.59880 22.60907 22.62116 22.63893 22.66339 22.74585 22.76356 22.83260 31.47765 31.57634 41.47088 41.51930 41.53461 41.57489</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.481625 -0.450686 -0.286623 -0.306314 -0.174628 -0.390889 0.443886 0.147495 0.221040 -0.431671 -0.418093 -0.502510 0.111561 -0.364544 -0.358244 -0.335049 -0.340017 -0.326557 0.186173 -0.259117 -0.666653 0.246816 0.221148 0.234046 0.238902 0.256893 0.232400 0.225530 0.310702 0.281352 0.226665 0.222416 0.217682 0.200580 0.376811 0.347950 0.234560 0.218328 0.215447 0.222616 0.252222</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.104814 -0.102736 -0.286623 -0.306314 -0.174628 -0.080187 0.443886 0.147495 0.221040 0.036292 0.054854 -0.245616 0.111561 -0.132144 -0.132714 -0.053697 0.109063 0.091705 0.186173 0.193771 0.023632</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">-2.61929556e-02 1.98576874e+00 2.80554418e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.96602610e+02 -6.88455335e+00 2.13377527e+02 -9.43322615e+00 -8.29028295e+00 1.11905361e+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">-8.2832 -0.0001 0.0005 0.0006 2.4635 3.8324 26.0987 37.3416 46.6313</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">25.8691 37.3321 46.6223 49.4515 56.3383 64.1979 89.7007 102.0003 108.3270 133.8744 151.9519 170.3972 188.8543 226.3156 248.2183 254.9630 262.6359 275.7016 295.9095 320.6485 329.7286 334.7339 375.6726 392.4784 424.4426 434.2502 443.4651 496.7066 519.1414 548.7869 564.7976 579.7615 603.7069 614.0695 634.5701 712.2256 713.1036 734.3199 762.2278 787.6487 794.2283 806.7259 817.9971 827.7486 835.7163 841.5089 867.4806 894.0402 921.6220 950.8504 973.9816 976.9363 986.5370 989.3846 1000.2651 1025.8376 1041.8565 1089.9416 1094.2054 1108.4057 1135.4222 1154.0270 1159.5811 1167.3918 1199.7021 1206.9351 1212.4195 1238.4409 1254.8624 1263.7176 1280.0828 1287.7954 1295.1914 1311.7962 1335.6215 1343.0932 1349.3603 1358.3893 1366.1969 1381.7546 1388.8125 1404.1379 1412.1225 1427.7743 1454.6564 1461.6496 1461.9109 1469.5302 1474.4086 1483.0680 1485.0038 1495.0082 1512.7022 1513.7929 1583.1268 1609.1653 1651.8880 2950.1031 2965.9868 2991.2712 2992.2794 3002.7578 3011.3226 3028.4543 3054.0865 3072.2924 3081.1466 3085.7869 3091.0960 3116.6884 3133.4345 3163.7831 3227.2677 3243.0976 3473.0254 3579.2128 3601.5548</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">5.0222 3.5392 5.0079 4.6120 5.6228 5.2039 4.4298 3.7176 2.6739 3.6360 3.6213 3.2193 2.4685 1.5383 2.4227 1.2483 3.8879 4.8544 5.9642 3.0258 5.1299 3.5846 4.7968 3.0042 3.9749 4.4193 3.3472 2.7325 1.1149 1.7450 4.0584 3.5002 2.0648 4.9037 4.0444 3.9355 5.1541 3.9878 3.7319 1.7037 2.2802 1.4427 1.7108 1.9470 1.4718 2.2512 1.6022 4.1084 1.3293 3.1078 4.1974 3.4146 3.7466 4.0183 3.1997 3.8416 1.5875 1.8624 2.1173 1.5642 2.2475 1.6485 1.4964 1.4214 1.2622 1.2404 1.3975 1.7746 1.5618 2.1884 1.1221 1.2546 2.5044 1.4498 1.6752 1.3818 1.2796 1.5135 1.3196 1.5657 1.2367 5.1010 1.3997 3.0083 1.1394 1.1163 1.0954 2.1201 1.2887 1.1304 1.0572 1.3025 2.7433 3.8089 7.0772 7.4680 7.9798 1.0552 1.0674 1.0361 1.0625 1.1067 1.0606 1.0589 1.0972 1.1042 1.1012 1.0979 1.1031 1.1057 1.0887 1.0940 1.0898 1.0987 1.0683 1.0668 1.0810</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0020 0.0029 0.0064 0.0066 0.0105 0.0126 0.0210 0.0228 0.0185 0.0384 0.0493 0.0551 0.0519 0.0464 0.0879 0.0478 0.1580 0.2174 0.3077 0.1833 0.3286 0.2366 0.3989 0.2727 0.4219 0.4910 0.3878 0.3972 0.1770 0.3096 0.7628 0.6932 0.4434 1.0895 0.9595 1.1762 1.5442 1.2669 1.2775 0.6227 0.8474 0.5532 0.6744 0.7860 0.6057 0.9393 0.7104 1.9348 0.6652 1.6555 2.3460 1.9201 2.1484 2.3175 1.8862 2.3819 1.0153 1.3036 1.4936 1.1322 1.7072 1.2936 1.1855 1.1413 1.0704 1.0646 1.2103 1.6036 1.4490 2.0591 1.0833 1.2259 2.4752 1.4700 1.7607 1.4686 1.3727 1.6455 1.4512 1.7612 1.4054 5.9255 1.6445 3.6132 1.4205 1.4051 1.3793 2.6975 1.6505 1.4649 1.3737 1.7152 3.6986 5.1426 10.4507 11.3935 12.8293 5.4109 5.5323 5.4620 5.6053 5.8795 5.6668 5.7221 6.0299 6.1407 6.1597 6.1597 6.2100 6.3284 6.2979 6.4518 6.6878 6.8083 7.5921 8.0518 8.2611</array>
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                        id="a29"
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                        z3="0.30482"/>
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                        y3="1.125599"
                        z3="-1.335793"/>
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                        y3="-2.258009"
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                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
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                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20N2O4/c1-2-21-15(20)13-10-16-14-4-3-11(9-12(13)14)17(5-7-18)6-8-19/h3-4,9-10,16,18-19H,2,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,10,11,17,18,12,16,7,8,13,9,19,6,5,1,2,4,3/E:(5,6)(7,8)(18,19)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:41OOOO1NNC3C3C3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s8;s7;s9s14;s6s13;s1s10;s2s11;s3s4s13;s3;s20;s10;s10;s11;s11;s12;s14;s15;s6;s16;s17;s17;s18;s18;s1;s2;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
