<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-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="-2.15581"
                        y3="-0.78249"
                        z3="1.59366"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7664"
                        y3="0.36502"
                        z3="-1.54784"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.54562"
                        y3="1.85804"
                        z3="1.41848"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.74795"
                        y3="-0.43584"
                        z3="1.21823"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.41709"
                        y3="-0.0985"
                        z3="-0.6369"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.55211"
                        y3="-1.00381"
                        z3="-0.19725"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.65941"
                        y3="-3.31571"
                        z3="-1.2768"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.25478"
                        y3="-0.25762"
                        z3="0.2614"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.79198"
                        y3="-0.00604"
                        z3="-0.17341"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.04483"
                        y3="1.0706"
                        z3="0.34094"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.11955"
                        y3="-1.23499"
                        z3="0.1200"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.55931"
                        y3="0.83348"
                        z3="0.57347"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.36761"
                        y3="0.87191"
                        z3="-0.73915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.27737"
                        y3="-0.26975"
                        z3="0.88758"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.3115"
                        y3="-2.39953"
                        z3="-0.66668"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60764"
                        y3="0.2146"
                        z3="0.36313"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.52995"
                        y3="-0.70315"
                        z3="-0.16189"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.93015"
                        y3="1.57803"
                        z3="0.41104"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.76724"
                        y3="-0.2576"
                        z3="-0.63288"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.1717"
                        y3="2.01769"
                        z3="-0.05806"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.09093"
                        y3="1.10244"
                        z3="-0.57992"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.76122"
                        y3="-0.99652"
                        z3="-0.39547"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.38674"
                        y3="0.90844"
                        z3="0.33153"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.85842"
                        y3="1.71543"
                        z3="-0.55159"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.0011"
                        y3="-1.49651"
                        z3="1.2194"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.93216"
                        y3="1.57365"
                        z3="1.32311"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.6428"
                        y3="-0.50279"
                        z3="-1.09322"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.79146"
                        y3="0.5162"
                        z3="-1.61627"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.77617"
                        y3="1.87269"
                        z3="-0.95543"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.69023"
                        y3="0.57325"
                        z3="1.31557"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.44753"
                        y3="-0.99077"
                        z3="1.72417"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.0703"
                        y3="-1.0745"
                        z3="1.89438"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.9857"
                        y3="-0.3913"
                        z3="-2.13648"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.3846"
                        y3="1.27505"
                        z3="2.21136"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.26467"
                        y3="-1.05778"
                        z3="0.6272"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.12147"
                        y3="0.22212"
                        z3="-0.02641"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.27148"
                        y3="-1.76216"
                        z3="-0.20702"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.21959"
                        y3="2.29839"
                        z3="0.81158"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.48069"
                        y3="-0.97151"
                        z3="-1.04171"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.42129"
                        y3="3.07671"
                        z3="-0.01783"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.05625"
                        y3="1.44733"
                        z3="-0.94527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <formula concise="C14H20N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.1601999999998</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/C14H20N2O5/c15-6-10(16-7-9-4-2-1-3-5-9)12(19)14(21)13(20)11(18)8-17/h1-5,10-14,16-21H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,13,16,11,12,9,10,8,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,15.1/rA:41OOOOONN1CCCCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s6s9;s4s10;s5s12;s6;s7s11;s14;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s6;s13;s13;s14;s14;s1;s2;s3;s4;s5;s17;s18;s19;s20;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-30768.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=000230391.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230391</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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">8 32 9 33 10 34 12 35 13 36 11 14 27 15 9 10 22 11 23 12 24 15 25 13 26 28 29 16 30 31 17 18 19 37 20 38 21 39 21 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4353 1.006 1.4239 0.9832 1.4249 0.9972 1.4361 1.0016 1.433 0.9857 1.4854 1.4972 1.0305 1.1544 1.5467 1.5475 1.1108 1.558 1.1205 1.5505 1.1168 1.47 1.1365 1.542 1.1175 1.1081 1.1024 1.5097 1.1129 1.1175 1.4031 1.4019 1.3969 1.091 1.3981 1.0882 1.399 1.089 1.3982 1.0888 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">8 9 10 12 13 11 11 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 6 6 6 9 9 15 4 4 4 10 10 13 5 5 5 12 12 28 6 6 6 16 16 30 14 14 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 3 4 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">32 33 34 35 36 14 27 27 9 10 22 10 22 22 8 11 23 11 23 23 8 12 24 12 24 24 9 15 25 15 25 25 10 13 26 13 26 26 12 28 29 28 29 29 16 30 31 30 31 31 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">108.7196 111.9287 109.5575 110.5899 110.3197 112.8759 110.2576 110.4228 104.7859 107.5394 109.6979 110.9591 111.9101 111.6272 109.3143 112.1382 102.4633 111.8452 110.3725 110.3238 109.5318 108.2588 103.109 112.0326 111.6724 111.791 113.658 106.9665 110.1701 110.644 107.5525 107.7143 109.318 109.5935 103.9113 112.367 108.9783 112.3104 107.8349 102.7025 110.9368 113.1582 112.5756 109.1975 109.4157 113.2326 107.449 110.8207 109.4447 106.3302 119.9579 120.189 119.8502 119.9867 119.6471 120.3643 119.911 120.409 119.68 120.1487 119.8551 119.9962 120.2108 119.8039 119.9852 119.8918 120.041 120.0672</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4806</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6762</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 14 14 14 27 27 27 11 11 11 27 27 27 1 1 1 10 10 10 22 22 22 1 1 1 9 9 9 22 22 22 2 2 2 8 8 8 23 23 23 3 3 3 8 8 8 24 24 24 4 4 4 10 10 10 26 26 26 6 6 30 30 31 31 14 14 18 18 14 14 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">9 10 22 8 11 23 8 12 24 10 13 26 12 28 29 9 15 25 9 15 25 16 30 31 16 30 31 2 11 23 2 11 23 2 11 23 3 12 24 3 12 24 3 12 24 6 15 25 6 15 25 6 15 25 4 13 26 4 13 26 4 13 26 5 28 29 5 28 29 5 28 29 17 18 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-173.1062 68.7678 -52.8137 -70.5649 54.064 172.3542 -42.4514 79.9726 -161.46 -116.4919 7.0678 127.2861 73.6779 -166.5856 -50.0251 81.6284 -155.9541 -39.1481 -42.3874 80.0301 -163.1639 -166.4349 -42.2797 74.8287 -42.51 81.6453 -161.2464 172.9677 48.168 -75.064 -71.2553 163.945 40.713 54.1579 -70.6418 166.1262 45.9566 -74.1885 159.5304 -68.1025 171.7524 45.4713 166.3259 46.1809 -80.1003 60.695 -59.6696 -177.0695 -176.0892 63.5461 -53.8537 -52.8296 -173.1943 69.4059 -95.8472 142.2479 17.1049 25.0372 -96.8676 137.9893 151.2539 29.349 -95.794 22.349 -90.5341 145.0527 144.0971 31.214 -93.1993 -92.6062 154.5107 30.0975 -57.4706 123.1578 176.973 -2.3987 60.0198 -119.3519 -179.25 1.2518 0.1238 -179.3744 179.0528 -0.9484 -0.3195 179.6793 0.1357 -179.881 179.6303 -0.3864 0.2569 -179.8546 -179.7419 0.1466 -0.1992 179.8611 179.8175 -0.1222 0.0024 179.9421 -179.8859 0.0538</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">223</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= 11469 LenP2D= 35945.</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= 1.02D-03 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 19 out of a maximum of 223</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">0.00145 0.00230 0.00292 0.00396 0.00500 0.00504 0.00626 0.00912 0.00981 0.01276 0.01384 0.01480 0.01524 0.01691 0.02061 0.02083 0.02092 0.02104 0.02107 0.02112 0.02113 0.02117 0.02918 0.03961 0.04054 0.04304 0.04605 0.04741 0.04789 0.04925 0.05052 0.05089 0.05483 0.05706 0.05931 0.06359 0.06382 0.06437 0.07322 0.07470 0.07690 0.07827 0.07994 0.09760 0.10402 0.11533 0.12206 0.13162 0.13859 0.14382 0.15786 0.15979 0.15998 0.16000 0.16003 0.16012 0.16060 0.16341 0.17071 0.17250 0.17492 0.17795 0.18591 0.19068 0.19413 0.20340 0.21558 0.21837 0.21990 0.22013 0.22518 0.23461 0.23735 0.24156 0.24504 0.25970 0.26721 0.27593 0.29384 0.29993 0.30642 0.31192 0.31569 0.31754 0.31822 0.31912 0.31953 0.32301 0.32573 0.32848 0.33260 0.33442 0.34687 0.34930 0.34955 0.34998 0.35018 0.35713 0.37751 0.40924 0.41594 0.41639 0.41732 0.41880 0.42437 0.42663 0.45045 0.45520 0.45743 0.46078 0.46488 0.47708 0.48304 0.50155 0.50656 0.54867 1.23879</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.32035348D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090159 0.00000036</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">2.78608 1.90445 2.77833 1.88068 2.77102 1.88688 2.80295 1.88276 2.79908 1.87172 2.77823 2.79631 1.94352 2.25565 2.91103 2.93479 2.10094 2.96395 2.08535 2.92132 2.08933 2.81049 2.09144 2.91282 2.09774 2.08350 2.09203 2.88348 2.10907 2.09698 2.67989 2.67684 2.66860 2.06985 2.67228 2.07394 2.67460 2.07125 2.67147 2.07100 2.07092 1.82083 1.89813 1.84096 1.85988 1.91569 2.02519 1.95871 1.97482 1.87146 1.88569 1.92598 1.94774 1.90922 1.92308 1.92913 1.93748 1.82236 1.97029 1.90986 1.88823 1.89913 1.93546 1.84248 1.95526 1.91681 1.91132 1.99719 1.91961 1.90667 1.89093 1.86392 1.88158 1.90142 1.87778 1.89565 1.99196 1.87462 1.92062 1.89696 1.82079 1.95020 1.94215 1.94083 1.90978 1.94581 1.98367 1.86609 1.89891 1.91025 1.85582 2.10478 2.10045 2.07765 2.10176 2.07031 2.11104 2.10518 2.08790 2.09010 2.09903 2.09096 2.09320 2.09536 2.09221 2.09560 2.08734 2.09828 2.09755 3.11701 3.19479 -3.11847 1.06304 -1.04046 -1.19528 1.00501 3.03579 -0.68557 1.47257 -2.74207 -2.78655 -0.61867 1.45980 1.43370 -2.77606 -0.71452 1.42256 -2.72769 -0.66576 -0.88547 1.24747 -2.97378 2.95134 -1.17805 0.86412 -1.03130 1.12250 -3.11852 3.03124 0.84947 -1.25439 -1.19016 2.91125 0.80739 0.94247 -1.23931 2.94003 0.85970 -1.28661 2.86855 -1.19354 2.94335 0.81531 2.96500 0.81870 -1.30933 1.13087 -1.01763 -3.04023 -2.97508 1.15961 -0.86300 -0.85892 -3.00741 1.25316 -1.46002 2.72434 0.59018 0.66560 -1.43323 2.71580 2.79677 0.69794 -1.43622 0.83156 -1.16388 2.98540 2.94356 0.94813 -1.18578 -1.23087 3.05688 0.92298 -0.70987 2.45853 -2.91112 0.25728 1.35100 -1.76379 -3.10713 0.04708 0.00800 -3.12097 3.10367 -0.03976 -0.01153 3.12822 0.00018 3.14133 3.12886 -0.01318 0.00687 3.14122 -3.13288 0.00147 -0.00495 -3.14104 3.13708 0.00100 0.00145 3.13754 -3.13289 0.00320</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="213">2.78628 1.90446 2.77836 1.88068 2.77100 1.88688 2.80296 1.88269 2.79906 1.87171 2.77803 2.79619 1.94347 2.25564 2.91102 2.93474 2.10095 2.96398 2.08533 2.92124 2.08934 2.81051 2.09146 2.91284 2.09778 2.08352 2.09201 2.88346 2.10908 2.09700 2.67989 2.67681 2.66860 2.06986 2.67229 2.07393 2.67461 2.07125 2.67145 2.07100 2.07092 1.82104 1.89814 1.84098 1.85984 1.91574 2.02545 1.95891 1.97497 1.87147 1.88577 1.92593 1.94777 1.90924 1.92299 1.92913 1.93751 1.82239 1.97029 1.90982 1.88821 1.89920 1.93547 1.84250 1.95520 1.91681 1.91129 1.99723 1.91961 1.90673 1.89093 1.86385 1.88155 1.90123 1.87771 1.89576 1.99206 1.87458 1.92071 1.89698 1.82087 1.95017 1.94220 1.94078 1.90971 1.94575 1.98373 1.86609 1.89894 1.91023 1.85580 2.10469 2.10052 2.07767 2.10177 2.07034 2.11101 2.10517 2.08789 2.09012 2.09900 2.09097 2.09321 2.09536 2.09222 2.09558 2.08735 2.09829 2.09753 3.11709 3.19488 -3.11825 1.06317 -1.04024 -1.19507 1.00524 3.03603 -0.68555 1.47257 -2.74210 -2.78688 -0.61904 1.45956 1.43404 -2.77561 -0.71411 1.42290 -2.72732 -0.66540 -0.88581 1.24715 -2.97411 2.95105 -1.17829 0.86389 -1.03087 1.12297 -3.11803 3.03092 0.84910 -1.25469 -1.19037 2.91100 0.80720 0.94219 -1.23963 2.93977 0.85949 -1.28684 2.86840 -1.19382 2.94303 0.81509 2.96474 0.81841 -1.30954 1.13056 -1.01795 -3.04049 -2.97536 1.15931 -0.86322 -0.85927 -3.00779 1.25286 -1.46013 2.72439 0.59008 0.66555 -1.43312 2.71576 2.79665 0.69798 -1.43632 0.83179 -1.16378 2.98558 2.94358 0.94800 -1.18582 -1.23077 3.05683 0.92302 -0.71059 2.45789 -2.91190 0.25658 1.35023 -1.76448 -3.10701 0.04734 0.00804 -3.12079 3.10359 -0.03988 -0.01153 3.12818 0.00016 3.14129 3.12869 -0.01337 0.00682 3.14117 -3.13290 0.00146 -0.00498 -3.14105 3.13708 0.00101 0.00152 3.13759 -3.13283 0.00325</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">0.000074 0.000010 0.003781 0.000901</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.178855e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">8 32 9 33 10 34 12 35 13 36 11 14 27 15 9 10 22 11 23 12 24 15 25 13 26 28 29 16 30 31 17 18 19 37 20 38 21 39 21 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4743 1.0078 1.4702 0.9952 1.4664 0.9985 1.4833 0.9963 1.4812 0.9905 1.4702 1.4797 1.0285 1.1936 1.5405 1.553 1.1118 1.5685 1.1035 1.5459 1.1056 1.4872 1.1067 1.5414 1.1101 1.1025 1.1071 1.5259 1.1161 1.1097 1.4181 1.4165 1.4122 1.0953 1.4141 1.0975 1.4153 1.0961 1.4137 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">8 9 10 12 13 11 11 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 6 6 6 9 9 15 4 4 4 10 10 13 5 5 5 12 12 28 6 6 6 16 16 30 14 14 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 3 4 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">32 33 34 35 36 14 27 27 9 10 22 10 22 22 8 11 23 11 23 23 8 12 24 12 24 24 9 15 25 15 25 25 10 13 26 13 26 26 12 28 29 28 29 29 16 30 31 30 31 31 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">104.3261 108.755 105.4793 106.5633 109.7607 116.0347 112.2256 113.1491 107.227 108.042 110.3505 111.5973 109.3904 110.1842 110.5309 111.0092 104.4133 112.8894 109.4271 108.1877 108.8123 110.8935 105.5666 112.0279 109.825 109.5107 114.4306 109.9857 109.2439 108.3423 106.7947 107.8069 108.9432 107.589 108.6127 114.131 107.4078 110.0435 108.6878 104.3235 111.7383 111.2772 111.2012 109.4224 111.4867 113.6558 106.9193 108.7995 109.4492 106.3304 120.5947 120.3471 119.0407 120.4219 118.6203 120.9539 120.6182 119.6277 119.754 120.2653 119.8032 119.9314 120.055 119.8749 120.0688 119.5958 120.2226 120.1808</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.5912</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 14 14 14 27 27 27 11 11 11 27 27 27 1 1 1 10 10 10 22 22 22 1 1 1 9 9 9 22 22 22 2 2 2 8 8 8 23 23 23 3 3 3 8 8 8 24 24 24 4 4 4 10 10 10 26 26 26 6 6 30 30 31 31 14 14 18 18 14 14 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">9 10 22 8 11 23 8 12 24 10 13 26 12 28 29 9 15 25 9 15 25 16 30 31 16 30 31 2 11 23 2 11 23 2 11 23 3 12 24 3 12 24 3 12 24 6 15 25 6 15 25 6 15 25 4 13 26 4 13 26 4 13 26 5 28 29 5 28 29 5 28 29 17 18 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-178.6751 60.9075 -59.6137 -68.4843 57.5831 173.9377 -39.2804 84.3722 -157.1093 -159.6575 -35.447 83.6407 82.145 -159.0564 -40.9388 81.5065 -156.285 -38.1451 -50.7335 71.475 -170.385 169.0993 -67.4972 49.5104 -59.0892 64.3143 -178.678 173.6774 48.6709 -71.871 -68.1914 166.8021 46.2602 53.9995 -71.007 168.4511 49.2569 -73.7171 164.3556 -68.3847 168.6413 46.714 169.8821 46.9081 -75.0192 64.7941 -58.3057 -174.1926 -170.4597 66.4405 -49.4464 -49.2124 -172.3121 71.801 -83.653 156.093 33.8149 38.136 -82.118 155.6039 160.243 39.9889 -82.2892 47.6447 -66.6852 171.0508 168.6536 54.3237 -67.9402 -70.5236 175.1465 52.8826 -40.6725 140.8633 -166.795 14.7408 77.4067 -101.0575 -178.0255 2.6976 0.4585 -178.8184 177.8273 -2.2782 -0.6606 179.2339 0.0104 179.9851 179.2702 -0.755 0.3933 179.9787 -179.501 0.0843 -0.2838 -179.9681 179.7415 0.0572 0.0833 179.7678 -179.5013</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.155812"
                                 y3="-0.782487"
                                 z3="1.593656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.766397"
                                 y3="0.365019"
                                 z3="-1.547836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.545624"
                                 y3="1.858043"
                                 z3="1.418482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.747951"
                                 y3="-0.435838"
                                 z3="1.218228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.417086"
                                 y3="-0.098501"
                                 z3="-0.636904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.552105"
                                 y3="-1.003812"
                                 z3="-0.19725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.659405"
                                 y3="-3.315711"
                                 z3="-1.276803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.25478"
                                 y3="-0.257616"
                                 z3="0.261397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.791979"
                                 y3="-0.00604"
                                 z3="-0.173414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.04483"
                                 y3="1.070599"
                                 z3="0.340935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.119549"
                                 y3="-1.234993"
                                 z3="0.119996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.559312"
                                 y3="0.833475"
                                 z3="0.573471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.367605"
                                 y3="0.871906"
                                 z3="-0.739148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.277367"
                                 y3="-0.269746"
                                 z3="0.887577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.311502"
                                 y3="-2.399531"
                                 z3="-0.666679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.607642"
                                 y3="0.214599"
                                 z3="0.363128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.529952"
                                 y3="-0.703149"
                                 z3="-0.161887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.930145"
                                 y3="1.578033"
                                 z3="0.41104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.767237"
                                 y3="-0.257603"
                                 z3="-0.632882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.171702"
                                 y3="2.017693"
                                 z3="-0.058061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.090928"
                                 y3="1.10244"
                                 z3="-0.579924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.761219"
                                 y3="-0.996516"
                                 z3="-0.39547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.386744"
                                 y3="0.908437"
                                 z3="0.331525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.858415"
                                 y3="1.715427"
                                 z3="-0.551588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.001101"
                                 y3="-1.496508"
                                 z3="1.2194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.932161"
                                 y3="1.573647"
                                 z3="1.323106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.642804"
                                 y3="-0.502791"
                                 z3="-1.093216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.791457"
                                 y3="0.516201"
                                 z3="-1.616272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.776165"
                                 y3="1.87269"
                                 z3="-0.95543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.690233"
                                 y3="0.573249"
                                 z3="1.315567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.447526"
                                 y3="-0.990765"
                                 z3="1.724165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.070296"
                                 y3="-1.074497"
                                 z3="1.89438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.985699"
                                 y3="-0.391304"
                                 z3="-2.136479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.384602"
                                 y3="1.275052"
                                 z3="2.211357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.26467"
                                 y3="-1.057779"
                                 z3="0.627197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.121471"
                                 y3="0.222119"
                                 z3="-0.026407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.271478"
                                 y3="-1.762162"
                                 z3="-0.20702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.219587"
                                 y3="2.298389"
                                 z3="0.811578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.48069"
                                 y3="-0.971509"
                                 z3="-1.041715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.421293"
                                 y3="3.076706"
                                 z3="-0.017834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.056246"
                                 y3="1.447332"
                                 z3="-0.945267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O5/c15-6-10(16-7-9-4-2-1-3-5-9)12(19)14(21)13(20)11(18)8-17/h1-5,10-14,16-21H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,13,16,11,12,9,10,8,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,15.1/rA:41OOOOONN1CCCCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s6s9;s4s10;s5s12;s6;s7s11;s14;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s6;s13;s13;s14;s14;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.621632 0.000000 2.674890 3.767468 0.000000 2.642025 4.913782 3.186257 0.000000 4.858157 5.742381 4.800093 2.518198 0.000000 4.123709 3.012181 5.252827 6.482043 8.032490 0.000000 4.110474 3.692246 6.131078 5.588833 6.626523 3.376550 0.000000 1.435339 2.424104 2.428878 2.676414 4.261109 3.906346 3.776669 0.000000 2.363355 1.423859 3.014002 4.215579 5.644927 2.547714 3.491270 1.546654 0.000000 2.406988 3.042459 1.424915 2.437133 3.700686 5.071946 5.248528 1.547469 2.549322 0.000000 2.748400 2.475197 4.284400 5.053446 6.677732 1.485364 2.624348 2.571517 1.557979 3.921462 0.000000 3.070655 4.370995 2.412203 1.436124 2.405184 6.427990 5.987364 2.568801 3.931338 1.550470 5.135751 0.000000 4.300535 4.699152 3.686653 2.434232 1.433023 7.189879 6.323951 3.459276 4.693314 2.569308 5.940203 1.542006 0.000000 4.518244 3.949514 5.298168 7.035056 8.828753 1.497233 4.752586 4.575216 3.258240 5.515535 2.485369 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7.791213 1.801784 0.000000 4.087471 3.778554 4.427615 6.517511 8.366123 2.189707 5.231175 4.167102 2.951951 4.859844 2.676972 6.298828 7.356910 1.112898 4.095566 2.170766 3.446167 2.616289 4.594424 4.011720 4.820689 5.020681 2.322611 5.047875 2.674650 6.697534 2.638626 7.114158 7.911578 0.000000 4.609895 4.782619 5.756796 7.234556 9.216948 2.119855 4.905528 4.978843 3.881351 6.027315 2.837690 7.331284 8.403197 1.117453 3.913182 2.156663 2.824254 3.243637 4.136868 4.432638 4.792151 5.623514 3.685037 6.376169 2.550752 7.822841 2.970409 8.113713 9.110911 1.785101 0.000000 1.005975 4.385089 3.016878 1.918227 4.308244 5.074101 4.570759 1.999749 3.257008 2.648637 3.653671 2.757232 4.000198 5.500798 3.990700 6.971467 7.882252 7.631670 9.228020 9.016884 9.735978 2.311931 3.684562 3.716360 3.170749 3.287181 5.609446 4.221065 4.912133 5.070772 5.521082 0.000000 3.928880 0.983168 4.486722 5.040891 5.642200 3.252111 3.065561 2.716293 2.009871 3.537621 2.650484 4.649153 4.769626 4.450538 2.578338 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4.547464 7.430032 2.905321 8.858673 2.836040 2.323213 8.920219 9.803127 4.667189 6.517391 5.343611 2.347988 0.000000 6.746277 5.630530 7.888030 9.227165 10.825801 2.823151 5.279352 6.713800 5.359449 7.864678 4.198019 9.237389 10.006668 2.720648 4.649864 2.161789 1.091034 3.414002 2.163874 3.888431 3.414001 7.076762 5.396403 7.940260 4.512225 9.908374 3.046520 9.450594 10.711088 3.799374 2.766104 7.667491 5.765412 7.705622 9.598447 11.565867 0.000000 6.244866 5.019245 5.813768 8.433447 10.035370 3.834418 7.136248 6.066676 4.730038 6.400929 4.751138 7.919213 8.841916 2.736580 6.060057 2.166535 3.416712 1.088226 3.887169 2.155415 3.407517 6.934220 3.894617 6.256211 4.994036 8.199872 3.736455 8.558474 9.177532 2.359881 3.499632 7.218826 5.797406 5.866305 9.125814 10.580671 4.316491 0.000000 9.031615 7.386659 9.774113 11.466327 12.933624 5.000511 7.518744 8.860936 7.387678 9.839586 6.471716 11.302585 11.994658 4.677880 6.950811 3.410988 2.156732 3.887922 1.088954 3.408277 2.160192 9.264510 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6970562 0.1153625 0.1074137</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-14.01190 -13.99670 -9.97380 -9.97146 -9.97080 -9.96839 -9.96724 -9.95975 -9.94337 -9.93024 -9.91149 -9.90234 -9.90198 -9.90172 -9.90137 -9.89869 -0.99392 -0.97350 -0.96252 -0.94438 -0.93096 -0.86014 -0.83833 -0.78286 -0.72562 -0.71487 -0.68974 -0.67777 -0.66063 -0.62618 -0.59767 -0.58486 -0.55877 -0.54785 -0.53075 -0.50770 -0.49798 -0.48602 -0.47337 -0.46822 -0.46322 -0.44842 -0.44102 -0.43498 -0.41926 -0.41316 -0.40906 -0.40142 -0.38724 -0.38326 -0.37539 -0.36843 -0.36546 -0.35971 -0.35332 -0.32915 -0.32276 -0.31672 -0.31190 -0.30675 -0.30188 -0.29921 -0.29530 -0.29303 -0.28823 -0.28035 -0.27107 -0.24980 -0.24814 -0.24228 -0.22813 -0.22294 -0.21684 -0.18604</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.03878 -0.03442 -0.01067 -0.00494 -0.00297 0.02877 0.04042 0.06165 0.06679 0.08361 0.08911 0.09477 0.09873 0.09885 0.10123 0.10451 0.10580 0.11643 0.12627 0.13079 0.13231 0.13551 0.13979 0.14457 0.15094 0.15560 0.16003 0.16411 0.17295 0.17539 0.18430 0.19573 0.20080 0.21700 0.21998 0.22404 0.23005 0.23946 0.25454 0.25874 0.26410 0.26925 0.27719 0.28017 0.28061 0.29272 0.30960 0.31342 0.32102 0.32257 0.33483 0.34123 0.34852 0.34956 0.35740 0.36295 0.36636 0.36962 0.37264 0.37861 0.39524 0.39862 0.40170 0.40588 0.40765 0.41421 0.42415 0.43003 0.43314 0.44000 0.44515 0.46189 0.47419 0.47912 0.48452 0.49501 0.49785 0.51717 0.52604 0.53458 0.55664 0.57440 0.60253 0.60888 0.61691 0.61795 0.62296 0.63004 0.63595 0.65056 0.65906 0.66552 0.67449 0.68859 0.70844 0.72201 0.73521 0.76612 0.77650 0.78761 0.79943 0.80592 0.82514 0.83278 0.85757 0.86756 0.87250 0.88101 0.89605 0.90402 0.91084 0.91658 0.93106 0.94298 0.95643 0.96370 0.97098 0.97315 0.99231 1.00538 1.02015 1.02334 1.04298 1.06047 1.06334 1.06699 1.08307 1.09849 1.10420 1.11165 1.11425 1.13804 1.16566 1.17833 1.20234 1.25384 1.27553 1.29149 1.29654 1.32726 1.35818 1.37190 1.44866 1.48764 1.55645 1.59348 1.69355 1.73127 1.75652 1.82673 22.32088 22.39904 22.48180 22.52107 22.54292 22.55951 22.60185 22.61501 22.62393 22.64212 22.65089 22.67865 22.68717 22.79596 31.50479 31.53185 41.43414 41.49041 41.50732 41.53084 41.54043</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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7204 -3.9051 -6.5750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.0521 -20.4374 -8.6147 -4.7204 -3.9051 -6.5750</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-118.4315 61.3950 -7.9220 35.4628 60.2692 -6.6536 10.9453 3.9808 18.7588 17.2123</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8768.4113 -1627.2107 -651.5189 -425.4804 -328.3228 -90.4686 -229.4414 184.4484 -105.1004 -1854.3241 -2036.4352 -395.6496 -99.8899 55.5748 -71.3660</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.089915"
                                 y3="-0.714023"
                                 z3="1.595527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.035136"
                                 y3="0.612256"
                                 z3="-1.732364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.751417"
                                 y3="1.938207"
                                 z3="1.38872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.708357"
                                 y3="-0.52374"
                                 z3="1.571807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.771323"
                                 y3="-0.438555"
                                 z3="-0.189995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.527351"
                                 y3="-0.491709"
                                 z3="-0.453664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.579598"
                                 y3="-2.962393"
                                 z3="-1.696988">
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                                 x3="-3.252969"
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                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.502656"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.243227"
                                 y3="0.245046"
                                 z3="0.611396">
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.230856"
                                 y3="-2.071779"
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                           <atom elementType="C"
                                 id="a16"
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                                 y3="0.393891"
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                           <atom elementType="C"
                                 id="a17"
                                 x3="4.452101"
                                 y3="-0.681693"
                                 z3="-0.285325">
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                           <atom elementType="C"
                                 id="a18"
                                 x3="4.407057"
                                 y3="1.600065"
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                                 id="a20"
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                                 y3="1.728164"
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                           <atom elementType="C"
                                 id="a21"
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                                 id="a34"
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                                 id="a35"
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                                 y3="-0.973481"
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                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.442502"
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                                 z3="0.009317">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                                 y3="-1.604209"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.852628"
                                 y3="2.442988"
                                 z3="1.018081">
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                           <atom elementType="H"
                                 id="a39"
                                 x3="6.384931"
                                 y3="-1.392061"
                                 z3="-0.987967">
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                           <atom elementType="H"
                                 id="a40"
                                 x3="6.305946"
                                 y3="2.667061"
                                 z3="0.566052">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                                 y3="0.748442"
                                 z3="-0.437624">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O5/c15-6-10(16-7-9-4-2-1-3-5-9)12(19)14(21)13(20)11(18)8-17/h1-5,10-14,16-21H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,13,16,11,12,9,10,8,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,15.1/rA:41OOOOONN1CCCCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s6s9;s4s10;s5s12;s6;s7s11;s14;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s6;s13;s13;s14;s14;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.602960 2.499291 7.355870 1.803585 0.000000 4.443852 3.882055 4.654608 6.805742 8.812576 2.181871 5.465808 4.405443 3.148657 5.097614 2.894117 6.564013 7.536625 1.116073 4.303388 2.161364 3.451920 2.622755 4.612302 4.032246 4.847869 5.231818 2.470560 5.240499 3.020662 7.043055 2.557139 7.320769 7.794818 0.000000 4.232502 4.652722 5.386582 6.836766 9.065448 2.092072 4.969555 4.622743 3.619894 5.682846 2.653950 6.966973 7.948635 1.109674 3.864817 2.165004 2.979504 3.146006 4.262230 4.382142 4.835091 5.297822 3.350921 6.081002 2.294491 7.576599 2.983219 7.609336 8.424538 1.781420 0.000000 1.007792 4.437231 2.974574 1.789752 4.340334 5.138945 4.779181 1.981058 3.277648 2.567588 3.768790 2.663857 3.739849 5.548204 4.156821 7.064334 7.784041 7.963733 9.188615 9.343595 9.894163 2.337479 3.649160 3.619064 3.277631 3.396943 5.732183 3.674484 4.640098 5.430207 5.188495 0.000000 3.993482 0.995214 4.492715 5.177398 5.898123 3.343327 2.911854 2.720856 2.023095 3.513657 2.662129 4.585158 4.569589 4.560199 2.503517 5.637304 6.068566 6.596189 7.311137 7.759037 8.077318 2.509366 2.880496 3.154968 3.627435 5.474637 2.996282 3.898360 4.695138 4.598801 5.107409 4.603340 0.000000 2.146976 4.160931 0.998492 2.995421 5.230758 5.062517 6.041607 2.426167 3.081021 1.982103 4.102450 2.820752 4.276783 5.029976 5.108794 6.491727 7.564185 7.010389 8.886281 8.421945 9.269596 3.441182 2.686923 2.840384 3.803206 2.964446 5.503150 4.595900 4.727011 4.441347 4.889270 2.400591 4.799167 0.000000 3.513954 5.794670 4.068903 0.996312 2.110286 7.392300 6.257237 3.601039 5.140348 3.288971 5.968851 2.008791 2.402355 7.976705 5.999915 9.493668 10.201860 10.363489 11.611566 11.756385 12.330300 3.408924 5.592322 4.087226 5.729698 2.509433 7.786978 2.745557 3.435358 7.765588 7.744260 2.617592 5.784456 3.971983 0.000000 5.667356 6.649093 5.169002 3.245668 0.990470 9.013364 7.772249 5.162020 6.525960 4.274415 7.687717 2.822191 2.041331 9.704438 7.644538 11.173666 11.935619 11.938808 13.313424 13.319335 13.960282 4.862214 6.930203 4.483792 7.747107 2.771359 9.146247 2.869377 2.331021 9.348565 9.709812 4.978846 6.606934 5.546018 2.665018 0.000000 6.432707 5.555372 7.789838 8.942005 10.755477 2.635572 4.838144 6.426294 5.174644 7.690762 3.845169 8.986074 9.588171 2.742603 4.196831 2.167701 1.095320 3.429031 2.187485 3.920443 3.450081 6.703475 5.296895 7.828258 4.095095 9.778537 2.924899 8.970539 9.986250 3.795493 3.017774 7.369591 5.641044 7.479626 9.737757 11.522849 0.000000 6.753813 5.899726 6.633671 9.077365 11.073892 4.023108 7.498958 6.739901 5.440031 7.273949 5.124437 8.765628 9.761152 2.754363 6.407947 2.179007 3.438294 1.097481 3.918374 2.178205 3.442139 7.572069 4.687272 7.294425 5.249032 9.119409 4.120542 9.593755 9.909120 2.364435 3.319454 7.720526 6.627342 6.471738 10.054259 11.547906 4.334148 0.000000 8.885786 7.721969 10.010603 11.417857 13.214876 4.969125 7.174491 8.858366 7.513824 10.029014 6.307231 11.394457 11.998217 4.731997 6.650614 3.447022 2.175812 3.916974 1.096060 3.438940 2.180048 9.169285 7.487340 10.070797 6.565904 12.135422 4.994094 11.389875 12.314586 5.580332 5.065388 9.840400 7.844899 9.736632 12.235250 13.961679 2.520365 5.014418 0.000000 9.109447 7.962186 9.123805 11.511195 13.462222 5.818300 9.177299 9.076494 7.687525 9.698747 7.151183 11.207247 12.123615 4.730105 8.221042 3.449083 3.921190 2.178224 3.439999 1.095927 2.179920 9.811639 7.055672 9.647055 7.333071 11.595391 5.769370 11.875085 12.238137 4.711956 5.243021 10.094219 8.572189 8.970311 12.475955 13.968318 5.016299 2.504656 4.347146 0.000000 9.991677 8.715700 10.561570 12.519121 14.405230 6.181140 9.054323 9.954340 8.525518 10.867756 7.617703 12.342560 13.098573 5.464862 8.324896 3.939478 3.445236 3.443637 2.183028 2.181085 1.095883 10.479937 8.183949 10.834118 7.853940 12.913422 6.112736 12.653082 13.295037 5.922589 5.907586 10.986638 9.080262 10.349791 13.424238 15.039798 4.358194 4.347944 2.513858 2.513717 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7602557 0.1066268 0.1000723</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 234 234 234 236 236 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 11308 LenP2D= 35372.</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= 1.05D-03 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= 233 233 234 234 234 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.38177694790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.42587998103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044103033133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.67044743420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244567453174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.65965863715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010788797048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.72980472109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070146083931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73824054664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008435825554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73833119103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090644388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73834590655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014715527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73851426698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168360429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73851750917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003242184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73851632547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001183697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73851844137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002115895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73851849465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73851850191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73851850201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.73851850207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1029.73851850</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025668595670e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.771161849379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.034254707580e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   402653184 MDV=   402523443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523443 LenY=   402460502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.29500467e+00 1.11532597e+00 3.91951545e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001601099 -0.014399887 0.028038819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007114351 0.013134590 -0.025533632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016369632 0.018267187 0.022585557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002989295 -0.033010777 0.012911919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025483443 -0.018146362 -0.005759900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001015486 0.006733610 0.009226534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026774393 -0.069659387 -0.048169214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002522584 0.005514030 -0.003485767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006308081 0.002528286 0.013698137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007901401 0.009124879 -0.012843349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007654405 -0.002700127 0.015104867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005083421 0.016110010 -0.002803903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007502579 0.003569595 -0.008486088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001516999 -0.010691976 0.003269017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019103685 0.062969198 0.045338731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011135743 -0.000239035 0.007197208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000843505 -0.008788080 -0.001021231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002430846 0.003356103 0.001496363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006029746 -0.007324296 -0.004008805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003268433 0.010814847 0.000109983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009210823 0.003926541 -0.003302183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002886823 0.002860340 -0.005283903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004456813 -0.011668713 0.002193805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003413942 -0.008410523 0.001398892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002968953 0.004801730 -0.017440376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004504437 0.001819529 -0.009709094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000448898 0.000031829 -0.001890726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003302694 0.004445606 0.003915899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004076579 0.004031154 0.000157726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000573122 0.002017197 -0.001428581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002418674 0.002591923 -0.003526417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002734188 0.005321150 -0.005825530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002972199 -0.007524978 -0.003573096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000354 -0.002323405 -0.004333760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002008382 0.007338583 0.001272142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004422812 -0.000008420 0.001388489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001563614 -0.002678519 0.000275745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004407089 0.002798438 0.002241021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003240807 -0.003045909 -0.001686677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001340700 0.004752455 0.000018602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004625102 0.001761587 -0.001727225</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069659387</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013663294</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">-1029.76386429814</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76388097440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016676258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76388030736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000667035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76388126356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000956196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76388128631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76388130697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76388130776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76388130786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76388130781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000048</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">-1029.76388131</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">1.024811533635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.717801088958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.008033709900e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   402653184 MDV=   402523443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523443 LenY=   402460502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.802607 -18.790119 -18.783303 -18.769545 -18.763974 -14.023551 -13.999690 -9.978701 -9.977601 -9.976984 -9.972155 -9.971190 -9.969264 -9.954736 -9.935613 -9.913915 -9.905227 -9.904280 -9.904140 -9.903602 -9.898979 -0.977536 -0.961318 -0.951412 -0.938070 -0.922637 -0.855439 -0.836761 -0.774210 -0.733629 -0.719103 -0.689396 -0.671327 -0.662081 -0.629039 -0.598990 -0.579628 -0.549799 -0.543245 -0.528716 -0.506502 -0.496449 -0.489240 -0.470127 -0.461781 -0.454397 -0.448362 -0.439201 -0.433013 -0.424699 -0.410411 -0.405182 -0.402825 -0.387974 -0.383546 -0.372299 -0.371209 -0.367220 -0.360690 -0.355257 -0.336270 -0.319495 -0.316475 -0.311748 -0.309953 -0.304206 -0.298638 -0.297580 -0.294852 -0.291918 -0.285928 -0.275460 -0.249661 -0.249133 -0.244000 -0.227042 -0.223831 -0.220352 -0.186869 -0.040244 -0.036061 -0.022391 -0.021227 -0.007996 0.020878 0.033360 0.054646 0.055892 0.072242 0.080323 0.089588 0.095237 0.098488 0.101834 0.102427 0.109272 0.114043 0.117796 0.124540 0.131729 0.134002 0.134875 0.141651 0.152099 0.156610 0.158411 0.165040 0.172806 0.176384 0.184375 0.187532 0.195182 0.206947 0.212190 0.216164 0.224734 0.227519 0.233095 0.246288 0.249000 0.262160 0.265217 0.272505 0.279024 0.284412 0.296459 0.305267 0.312522 0.326776 0.335203 0.339084 0.342937 0.347880 0.355621 0.360741 0.361039 0.364786 0.368542 0.375821 0.389885 0.395376 0.397801 0.401672 0.407920 0.415699 0.416632 0.425470 0.430602 0.438492 0.452196 0.457157 0.471230 0.473722 0.476107 0.484642 0.493348 0.502757 0.511102 0.521921 0.533511 0.569578 0.600648 0.604021 0.610507 0.611893 0.618034 0.622113 0.630259 0.649535 0.660384 0.668683 0.684416 0.706950 0.714851 0.718369 0.734344 0.759518 0.772263 0.785316 0.797666 0.799399 0.804675 0.820050 0.833112 0.839366 0.863613 0.877188 0.899512 0.902589 0.908324 0.916420 0.925477 0.946179 0.950600 0.958472 0.971350 0.976613 0.996533 1.013178 1.026839 1.030793 1.043427 1.054748 1.060633 1.078600 1.086376 1.094868 1.106643 1.126482 1.131858 1.147608 1.168916 1.180302 1.210985 1.242497 1.274627 1.279366 1.289500 1.328197 1.339204 1.365212 1.430817 1.483658 1.541916 1.584489 1.641763 1.703065 1.723519 1.831945 22.318027 22.395864 22.475366 22.519990 22.540884 22.557315 22.593562 22.607320 22.618359 22.635642 22.648005 22.663827 22.683742 22.778275 31.485785 31.526877 41.428897 41.471241 41.491902 41.526407 41.539402</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.119200 29.118835 29.118273 29.117921 29.118014 22.047704 22.047977 15.959073 15.958451 15.957755 15.957962 15.958386 15.958262 15.947990 15.957947 15.955397 15.955936 15.954858 15.956409 15.956060 15.954650 2.368108 2.405477 2.535554 2.646811 2.658449 1.945648 2.078438 1.502028 1.756395 1.643211 1.677410 1.608159 1.717893 1.665417 1.562142 1.583749 1.630807 1.451647 1.419348 1.467728 1.412329 1.546371 1.492825 1.306304 1.360570 1.265425 1.393320 1.637157 1.678918 1.269761 1.522602 1.380101 1.595909 1.469531 1.285883 1.480871 1.431864 1.344037 1.361998 1.997483 1.989805 1.077339 1.895663 1.700205 1.711177 1.684213 1.430070 1.546543 2.136890 2.164502 2.283730 2.259049 2.235965 2.253865 2.300373 1.131760 1.218361 1.751519 1.483577 1.362754 1.821841 1.785657 1.724230 1.765491 1.618225 1.891396 1.736935 1.626702 1.535327 1.480977 1.395152 1.610253 1.507845 1.292519 1.757449 1.541526 1.500725 1.503185 1.503483 1.349293 1.539035 1.383684 1.778659 1.648559 1.514072 1.435876 1.661307 1.769173 1.672738 1.536811 1.632571 1.998606 1.788616 1.658338 1.388136 1.730708 1.845284 1.797962 1.571571 1.542150 1.399838 1.608127 1.371959 1.561653 1.483799 1.847334 1.854674 1.736171 1.738106 1.522515 1.842760 1.758787 1.630493 1.729861 1.989909 2.086412 1.777520 1.443277 2.002148 1.923846 1.720020 1.988842 1.660998 1.781635 1.848089 1.937796 2.012211 2.274381 1.937550 2.047566 1.726634 1.775247 1.894617 1.883419 1.831447 1.878528 1.988693 1.916198 2.140993 2.192528 2.118365 2.377329 2.306783 2.157285 2.412438 2.357578 3.207814 2.391386 2.015817 2.260457 2.173708 2.208708 2.770556 2.420144 2.610362 2.667428 2.707832 2.847180 2.913052 2.900551 3.465664 2.810866 2.703352 2.717794 2.881316 2.883911 2.996678 3.130775 3.000247 2.989761 2.947332 3.046736 2.799595 3.031568 2.940654 2.807684 2.921967 2.882592 2.927724 2.875700 2.869375 2.724875 2.872047 2.697186 2.743787 2.959855 2.855043 2.765086 2.719047 2.836032 2.776278 2.718118 2.791115 2.940313 2.998631 2.993861 3.081465 3.000161 2.925003 3.701401 3.169579 2.904353 3.818571 4.626452 4.781693 5.011706 4.873159 4.959308 57.408862 57.418789 57.412018 57.410314 57.411969 57.406064 57.393323 57.394417 57.396151 57.388996 57.384462 57.385881 57.396376 57.381036 80.060291 80.071780 105.852665 105.851204 105.846779 105.847129 105.845884</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.024811533635D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8522.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 12:27:55 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.483802 -0.411316 -0.422568 -0.499310 -0.446469 -0.310560 0.011311 -0.193323 -0.205712 -0.111915 -0.108557 -0.112798 -0.405468 -0.506988 -0.216125 0.429947 -0.362815 -0.456575 -0.229549 -0.222191 -0.243739 0.239522 0.270966 0.244418 0.292905 0.251132 0.278646 0.236938 0.233370 0.198688 0.227377 0.394570 0.349017 0.348321 0.378610 0.362605 0.265405 0.241789 0.231376 0.230106 0.232762</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="74">-14.02355 -13.99969 -9.97870 -9.97760 -9.97698 -9.97215 -9.97119 -9.96926 -9.95474 -9.93561 -9.91391 -9.90523 -9.90428 -9.90414 -9.90360 -9.89898 -0.97754 -0.96132 -0.95141 -0.93807 -0.92264 -0.85544 -0.83676 -0.77421 -0.73363 -0.71910 -0.68940 -0.67133 -0.66208 -0.62904 -0.59899 -0.57963 -0.54980 -0.54324 -0.52872 -0.50650 -0.49645 -0.48924 -0.47013 -0.46178 -0.45440 -0.44836 -0.43920 -0.43301 -0.42470 -0.41041 -0.40518 -0.40282 -0.38797 -0.38355 -0.37230 -0.37121 -0.36722 -0.36069 -0.35526 -0.33627 -0.31949 -0.31648 -0.31175 -0.30995 -0.30421 -0.29864 -0.29758 -0.29485 -0.29192 -0.28593 -0.27546 -0.24966 -0.24913 -0.24400 -0.22704 -0.22383 -0.22035 -0.18687</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.04024 -0.03606 -0.02239 -0.02123 -0.00800 0.02088 0.03336 0.05465 0.05589 0.07224 0.08032 0.08959 0.09524 0.09849 0.10183 0.10243 0.10927 0.11404 0.11780 0.12454 0.13173 0.13400 0.13487 0.14165 0.15210 0.15661 0.15841 0.16504 0.17281 0.17638 0.18438 0.18753 0.19518 0.20695 0.21219 0.21616 0.22473 0.22752 0.23310 0.24629 0.24900 0.26216 0.26522 0.27250 0.27902 0.28441 0.29646 0.30527 0.31252 0.32678 0.33520 0.33908 0.34294 0.34788 0.35562 0.36074 0.36104 0.36479 0.36854 0.37582 0.38989 0.39538 0.39780 0.40167 0.40792 0.41570 0.41663 0.42547 0.43060 0.43849 0.45220 0.45716 0.47123 0.47372 0.47611 0.48464 0.49335 0.50276 0.51110 0.52192 0.53351 0.56958 0.60065 0.60402 0.61051 0.61189 0.61803 0.62211 0.63026 0.64953 0.66038 0.66868 0.68442 0.70695 0.71485 0.71837 0.73434 0.75952 0.77226 0.78532 0.79767 0.79940 0.80467 0.82005 0.83311 0.83937 0.86361 0.87719 0.89951 0.90259 0.90832 0.91642 0.92548 0.94618 0.95060 0.95847 0.97135 0.97661 0.99653 1.01318 1.02684 1.03079 1.04343 1.05475 1.06063 1.07860 1.08638 1.09487 1.10664 1.12648 1.13186 1.14761 1.16892 1.18030 1.21098 1.24250 1.27463 1.27937 1.28950 1.32820 1.33920 1.36521 1.43082 1.48366 1.54192 1.58449 1.64176 1.70306 1.72352 1.83194 22.31803 22.39586 22.47537 22.51999 22.54088 22.55732 22.59356 22.60732 22.61836 22.63564 22.64801 22.66383 22.68374 22.77827 31.48578 31.52688 41.42890 41.47124 41.49190 41.52641 41.53940</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"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.45855832e+00 1.04785266e+00 2.94281789e-01</array>
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               <property dictRef="cc:multipole">
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20N2O5)]</scalar>
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                         size="3"
                         units="nonsi:debye">-1.4585583 1.0478527 0.2942818</array>
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               </module>
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                     <property dictRef="cc:force">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.1601999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20N2O5/c15-6-10(16-7-9-4-2-1-3-5-9)12(19)14(21)13(20)11(18)8-17/h1-5,10-14,16-21H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,13,16,11,12,9,10,8,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,15.1/rA:41OOOOONN1CCCCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s6s9;s4s10;s5s12;s6;s7s11;s14;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s6;s13;s13;s14;s14;s1;s2;s3;s4;s5;s17;s18;s19;s20;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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-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(C14H20N2O5)]</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="-2.08991"
                        y3="-0.71402"
                        z3="1.59553"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.03514"
                        y3="0.61226"
                        z3="-1.73236"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.75142"
                        y3="1.93821"
                        z3="1.38872"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.70836"
                        y3="-0.52374"
                        z3="1.57181"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.77132"
                        y3="-0.43856"
                        z3="-0.1900"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.52735"
                        y3="-0.49171"
                        z3="-0.45366"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.5796"
                        y3="-2.96239"
                        z3="-1.69699"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.30482"
                        y3="-0.18407"
                        z3="0.23663"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.92512"
                        y3="0.21314"
                        z3="-0.32163"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.25297"
                        y3="1.04136"
                        z3="0.34262"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1539"
                        y3="-0.91019"
                        z3="-0.13755"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.7129"
                        y3="0.62175"
                        z3="0.62953"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.50266"
                        y3="0.19189"
                        z3="-0.62243"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.24323"
                        y3="0.24505"
                        z3="0.6114"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.23086"
                        y3="-2.07178"
                        z3="-0.98287"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.72692"
                        y3="0.39389"
                        z3="0.28769"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.4521"
                        y3="-0.68169"
                        z3="-0.28533"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.40706"
                        y3="1.60007"
                        z3="0.58616"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.83431"
                        y3="-0.55421"
                        z3="-0.54506"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.79199"
                        y3="1.72816"
                        z3="0.33072"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.51024"
                        y3="0.65009"
                        z3="-0.23529"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.7564"
                        y3="-0.96324"
                        z3="-0.4153"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.56825"
                        y3="1.12132"
                        z3="0.19374"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.21449"
                        y3="1.62737"
                        z3="-0.59414"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.10463"
                        y3="-1.23061"
                        z3="0.92065"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.21541"
                        y3="1.48171"
                        z3="1.11966"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.59356"
                        y3="-0.03757"
                        z3="-1.37406"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.97619"
                        y3="-0.60476"
                        z3="-1.17359"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.68095"
                        y3="1.05078"
                        z3="-1.29778"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.81766"
                        y3="1.25534"
                        z3="0.82074"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.12596"
                        y3="-0.34257"
                        z3="1.54538"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.01053"
                        y3="-0.97916"
                        z3="1.90827"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.25979"
                        y3="-0.19084"
                        z3="-2.27553"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4285"
                        y3="1.34015"
                        z3="2.12018"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.59225"
                        y3="-0.97348"
                        z3="1.47642"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.4425"
                        y3="0.26203"
                        z3="0.00932"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.91535"
                        y3="-1.60421"
                        z3="-0.53147"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.85263"
                        y3="2.44299"
                        z3="1.01808"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.38493"
                        y3="-1.39206"
                        z3="-0.98797"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.30595"
                        y3="2.66706"
                        z3="0.56605"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.58278"
                        y3="0.74844"
                        z3="-0.43762"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <formula concise="C14H20N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.1601999999998</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/C14H20N2O5/c15-6-10(16-7-9-4-2-1-3-5-9)12(19)14(21)13(20)11(18)8-17/h1-5,10-14,16-21H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,13,16,11,12,9,10,8,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,15.1/rA:41OOOOONN1CCCCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s6s9;s4s10;s5s12;s6;s7s11;s14;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s6;s13;s13;s14;s14;s1;s2;s3;s4;s5;s17;s18;s19;s20;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-31819.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=000230391-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230391</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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000230 0.000059 0.072557 0.026919</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">-8.571635e-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">1655.1919593296</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">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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="-2.089915"
                                 y3="-0.714023"
                                 z3="1.595527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.035136"
                                 y3="0.612256"
                                 z3="-1.732364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.751417"
                                 y3="1.938207"
                                 z3="1.38872">
                              <property dictRef="g:atomicType">
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                                 id="a35"
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                           <atom elementType="H"
                                 id="a36"
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                                 z3="0.009317">
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                                 id="a37"
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                                 id="a38"
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                                 y3="2.442988"
                                 z3="1.018081">
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                                 id="a39"
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                                 y3="-1.392061"
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                                 z3="0.566052">
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                                 id="a41"
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                                 y3="0.748442"
                                 z3="-0.437624">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O5/c15-6-10(16-7-9-4-2-1-3-5-9)12(19)14(21)13(20)11(18)8-17/h1-5,10-14,16-21H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,13,16,11,12,9,10,8,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,15.1/rA:41OOOOONN1CCCCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s6s9;s4s10;s5s12;s6;s7s11;s14;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s6;s13;s13;s14;s14;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.168868 2.552007 4.634563 0.000000 3.849206 5.134653 2.520322 2.117395 2.797052 7.199619 7.012438 3.467864 4.700332 2.156122 6.010923 1.110078 2.186562 7.577525 6.472533 9.046584 10.005748 9.637968 11.358365 11.038388 11.832933 3.792173 4.752185 2.638558 5.974868 0.000000 4.779537 2.731425 5.515017 6.973420 8.457778 1.028469 3.658073 4.220557 2.741204 5.253558 2.088787 6.649850 7.139595 2.108069 2.760349 2.738390 3.125941 3.800009 4.351795 4.863221 5.093472 4.549530 2.911086 5.147583 2.984279 7.408698 0.000000 4.001314 4.162357 4.240485 2.759622 2.053681 6.544238 5.016210 3.049900 4.219705 2.824550 5.242561 2.196563 1.102539 7.485203 4.970580 8.881253 9.470349 9.798123 10.828867 11.120213 11.592802 2.372963 4.927356 2.902025 5.531020 3.109598 6.597227 0.000000 4.937741 4.686661 4.072712 3.414610 2.152718 7.419666 6.502979 3.908647 4.926706 2.930207 6.263948 2.199023 1.107055 8.190653 6.289125 9.563120 10.329826 10.277106 11.650915 11.607729 12.243966 3.658966 5.326287 2.628881 6.602960 2.499291 7.355870 1.803586 0.000000 4.443852 3.882056 4.654609 6.805742 8.812577 2.181871 5.465809 4.405443 3.148657 5.097615 2.894118 6.564014 7.536625 1.116074 4.303389 2.161365 3.451919 2.622754 4.612301 4.032246 4.847869 5.231818 2.470560 5.240500 3.020663 7.043055 2.557139 7.320770 7.794819 0.000000 4.232501 4.652723 5.386582 6.836766 9.065448 2.092071 4.969554 4.622743 3.619894 5.682846 2.653950 6.966973 7.948636 1.109674 3.864817 2.165004 2.979504 3.146006 4.262230 4.382142 4.835092 5.297823 3.350921 6.081002 2.294491 7.576599 2.983219 7.609336 8.424538 1.781420 0.000000 1.007792 4.437231 2.974573 1.789752 4.340334 5.138945 4.779182 1.981058 3.277648 2.567587 3.768790 2.663856 3.739849 5.548204 4.156820 7.064334 7.784040 7.963732 9.188616 9.343594 9.894164 2.337478 3.649160 3.619064 3.277631 3.396943 5.732183 3.674484 4.640098 5.430207 5.188495 0.000000 3.993481 0.995213 4.492715 5.177397 5.898122 3.343327 2.911853 2.720855 2.023095 3.513657 2.662129 4.585158 4.569589 4.560199 2.503517 5.637304 6.068566 6.596188 7.311137 7.759037 8.077318 2.509366 2.880496 3.154968 3.627434 5.474637 2.996282 3.898360 4.695138 4.598802 5.107409 4.603339 0.000000 2.146976 4.160932 0.998492 2.995421 5.230757 5.062517 6.041608 2.426167 3.081021 1.982103 4.102450 2.820752 4.276783 5.029976 5.108794 6.491728 7.564185 7.010389 8.886282 8.421945 9.269597 3.441182 2.686923 2.840385 3.803206 2.964446 5.503151 4.595900 4.727011 4.441348 4.889270 2.400591 4.799167 0.000000 3.513954 5.794670 4.068903 0.996312 2.110285 7.392300 6.257238 3.601039 5.140348 3.288971 5.968851 2.008790 2.402355 7.976705 5.999915 9.493669 10.201860 10.363489 11.611567 11.756385 12.330301 3.408924 5.592322 4.087225 5.729699 2.509433 7.786978 2.745556 3.435357 7.765589 7.744260 2.617593 5.784456 3.971983 0.000000 5.667357 6.649094 5.169003 3.245669 0.990470 9.013365 7.772249 5.162020 6.525960 4.274415 7.687717 2.822191 2.041331 9.704439 7.644538 11.173666 11.935620 11.938808 13.313424 13.319335 13.960282 4.862214 6.930203 4.483792 7.747107 2.771360 9.146247 2.869377 2.331022 9.348566 9.709812 4.978846 6.606934 5.546018 2.665018 0.000000 6.432707 5.555372 7.789839 8.942006 10.755477 2.635572 4.838145 6.426294 5.174645 7.690762 3.845170 8.986074 9.588172 2.742603 4.196832 2.167701 1.095320 3.429030 2.187485 3.920442 3.450081 6.703476 5.296895 7.828259 4.095095 9.778537 2.924899 8.970540 9.986250 3.795493 3.017774 7.369591 5.641044 7.479626 9.737757 11.522850 0.000000 6.753812 5.899726 6.633671 9.077365 11.073891 4.023107 7.498958 6.739901 5.440030 7.273948 5.124437 8.765627 9.761152 2.754363 6.407947 2.179007 3.438294 1.097481 3.918374 2.178205 3.442139 7.572069 4.687271 7.294425 5.249032 9.119409 4.120542 9.593755 9.909119 2.364434 3.319454 7.720526 6.627341 6.471738 10.054259 11.547906 4.334148 0.000000 8.885786 7.721969 10.010603 11.417857 13.214876 4.969124 7.174491 8.858366 7.513824 10.029014 6.307231 11.394458 11.998218 4.731997 6.650615 3.447022 2.175813 3.916974 1.096061 3.438940 2.180049 9.169286 7.487340 10.070797 6.565904 12.135423 4.994095 11.389875 12.314586 5.580332 5.065388 9.840400 7.844899 9.736633 12.235251 13.961680 2.520365 5.014418 0.000000 9.109447 7.962187 9.123806 11.511196 13.462222 5.818300 9.177299 9.076494 7.687525 9.698747 7.151184 11.207247 12.123616 4.730106 8.221043 3.449083 3.921191 2.178225 3.439999 1.095928 2.179920 9.811639 7.055672 9.647056 7.333072 11.595391 5.769371 11.875085 12.238137 4.711957 5.243022 10.094220 8.572190 8.970311 12.475955 13.968319 5.016299 2.504657 4.347147 0.000000 9.991676 8.715700 10.561570 12.519121 14.405230 6.181140 9.054323 9.954340 8.525517 10.867755 7.617703 12.342560 13.098573 5.464861 8.324896 3.939477 3.445236 3.443637 2.183027 2.181085 1.095882 10.479938 8.183949 10.834118 7.853940 12.913422 6.112736 12.653082 13.295036 5.922589 5.907586 10.986638 9.080262 10.349791 13.424238 15.039798 4.358194 4.347944 2.513858 2.513718 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20N2O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.898626"
                                 y3="-0.224314"
                                 z3="-1.597985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.66705"
                                 y3="0.435765"
                                 z3="1.865243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.45535"
                                 y3="-2.365252"
                                 z3="0.021003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.505551"
                                 y3="-0.398098"
                                 z3="-1.339623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.493465"
                                 y3="0.448095"
                                 z3="0.303296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.801836"
                                 y3="0.713923"
                                 z3="0.063193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.342574"
                                 y3="3.446678"
                                 z3="-0.088216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.040841"
                                 y3="0.048793"
                                 z3="-0.156169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.626886"
                                 y3="0.023301"
                                 z3="0.45463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.947565"
                                 y3="-1.053962"
                                 z3="0.455119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.402842"
                                 y3="0.886431"
                                 z3="-0.354513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.431816"
                                 y3="-0.865779"
                                 z3="0.066039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.186897"
                                 y3="0.157129"
                                 z3="0.937483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.501548"
                                 y3="-0.469896"
                                 z3="-0.483264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.009833"
                                 y3="2.315987"
                                 z3="-0.236956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.00119"
                                 y3="-0.409095"
                                 z3="-0.208209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.708977"
                                 y3="0.813403"
                                 z3="-0.33333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.712203"
                                 y3="-1.582284"
                                 z3="0.144805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.104001"
                                 y3="0.85723"
                                 z3="-0.118397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.109807"
                                 y3="-1.541236"
                                 z3="0.356294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.810304"
                                 y3="-0.320431"
                                 z3="0.224286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.494356"
                                 y3="1.051047"
                                 z3="0.004602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.257939"
                                 y3="-1.016331"
                                 z3="0.482834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.851276"
                                 y3="-1.050663"
                                 z3="1.55654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.300601"
                                 y3="0.593577"
                                 z3="-1.416895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.921772"
                                 y3="-1.85949"
                                 z3="0.13498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.920411"
                                 y3="0.820381"
                                 z3="1.079242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.668329"
                                 y3="1.129987"
                                 z3="0.95253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.307472"
                                 y3="-0.211838"
                                 z3="1.974255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.104849"
                                 y3="-1.440553"
                                 z3="-0.101065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.326631"
                                 y3="-0.471126"
                                 z3="-1.579064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.839765"
                                 y3="-0.175402"
                                 z3="-1.955071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.899082"
                                 y3="1.402541"
                                 z3="1.909456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.183142"
                                 y3="-2.245516"
                                 z3="-0.932177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.400687"
                                 y3="0.024764"
                                 z3="-1.451677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.146214"
                                 y3="-0.257487"
                                 z3="0.542261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.149334"
                                 y3="1.720043"
                                 z3="-0.587355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.17206"
                                 y3="-2.531075"
                                 z3="0.25663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.640957"
                                 y3="1.807545"
                                 z3="-0.218037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.647697"
                                 y3="-2.456205"
                                 z3="0.629357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.892802"
                                 y3="-0.285517"
                                 z3="0.391433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O5/c15-6-10(16-7-9-4-2-1-3-5-9)12(19)14(21)13(20)11(18)8-17/h1-5,10-14,16-21H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,13,16,11,12,9,10,8,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,15.1/rA:41OOOOONN1CCCCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s6s9;s4s10;s5s12;s6;s7s11;s14;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s6;s13;s13;s14;s14;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7602557 0.1066268 0.1000723</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= 11308 LenP2D= 35372.</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= 1.05D-03 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= 232 234 234 235 236 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">-1029.42555530393</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.44754156683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021986262904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.67911151813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231569951298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.64596657083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033144947300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.75315131771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107184746883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76364919880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010497881090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76374707375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097874949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76377712712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030053367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76377970601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002578888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76383952942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059823417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76384213455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002605131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76384110541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001029141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76384238348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001278067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76384243997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76384244172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76384244184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.76384244183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1029.76384244</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.024811676157e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.717801244848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.008033766920e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209548 IEndB=      209548 NGot=   402653184 MDV=   402523027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523027 LenY=   402460086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652520 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.74D+02 8.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.24D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.25D-01 8.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.72D-04 1.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 4.65D-08 5.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 5.62D-12 2.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.15D-15 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 577 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 176.96 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">234.147 -8.256 176.272 5.007 -5.486 120.449</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">334.483 -18.979 348.345 14.039 -14.017 211.044</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">PT4526.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 12:47:54 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.80260 -18.79012 -18.78331 -18.76953 -18.76397 -14.02355 -13.99970 -9.97870 -9.97759 -9.97698 -9.97215 -9.97118 -9.96926 -9.95473 -9.93561 -9.91392 -9.90523 -9.90429 -9.90414 -9.90360 -9.89898 -0.97753 -0.96131 -0.95142 -0.93807 -0.92263 -0.85544 -0.83676 -0.77421 -0.73363 -0.71910 -0.68940 -0.67133 -0.66208 -0.62904 -0.59899 -0.57963 -0.54980 -0.54325 -0.52872 -0.50650 -0.49645 -0.48924 -0.47012 -0.46178 -0.45439 -0.44836 -0.43920 -0.43301 -0.42470 -0.41041 -0.40518 -0.40283 -0.38797 -0.38355 -0.37230 -0.37121 -0.36722 -0.36069 -0.35526 -0.33627 -0.31949 -0.31648 -0.31175 -0.30995 -0.30421 -0.29864 -0.29758 -0.29485 -0.29192 -0.28593 -0.27546 -0.24966 -0.24913 -0.24399 -0.22704 -0.22383 -0.22035 -0.18687</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.04024 -0.03607 -0.02239 -0.02122 -0.00799 0.02087 0.03337 0.05465 0.05590 0.07224 0.08033 0.08959 0.09524 0.09849 0.10183 0.10243 0.10927 0.11404 0.11779 0.12453 0.13173 0.13400 0.13488 0.14165 0.15210 0.15662 0.15841 0.16504 0.17281 0.17639 0.18438 0.18753 0.19518 0.20695 0.21219 0.21616 0.22473 0.22752 0.23311 0.24630 0.24899 0.26217 0.26521 0.27251 0.27905 0.28441 0.29647 0.30528 0.31252 0.32682 0.33520 0.33907 0.34293 0.34787 0.35562 0.36075 0.36104 0.36478 0.36854 0.37581 0.38989 0.39539 0.39779 0.40167 0.40790 0.41568 0.41661 0.42548 0.43059 0.43848 0.45219 0.45717 0.47122 0.47373 0.47611 0.48465 0.49334 0.50275 0.51112 0.52194 0.53355 0.56957 0.60064 0.60403 0.61051 0.61187 0.61804 0.62212 0.63025 0.64954 0.66036 0.66868 0.68442 0.70695 0.71484 0.71836 0.73436 0.75951 0.77225 0.78532 0.79766 0.79940 0.80468 0.82006 0.83311 0.83938 0.86362 0.87718 0.89951 0.90259 0.90833 0.91642 0.92548 0.94619 0.95062 0.95848 0.97135 0.97662 0.99652 1.01318 1.02683 1.03079 1.04343 1.05474 1.06064 1.07860 1.08639 1.09488 1.10665 1.12649 1.13187 1.14760 1.16892 1.18031 1.21099 1.24251 1.27463 1.27937 1.28951 1.32819 1.33920 1.36524 1.43082 1.48367 1.54192 1.58449 1.64177 1.70307 1.72353 1.83194 22.31802 22.39587 22.47537 22.51999 22.54088 22.55731 22.59357 22.60732 22.61836 22.63564 22.64801 22.66382 22.68374 22.77827 31.48578 31.52687 41.42890 41.47124 41.49189 41.52641 41.53941</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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.485780 -0.425507 -0.428650 -0.534189 -0.452582 -0.316895 -0.019165 -0.188491 -0.197122 -0.105842 -0.089155 -0.077517 -0.386611 -0.504159 -0.208199 0.433771 -0.373560 -0.443033 -0.222560 -0.220897 -0.241735 0.224726 0.277868 0.240309 0.295058 0.247916 0.277770 0.244521 0.219595 0.205816 0.229913 0.400508 0.347661 0.351518 0.386227 0.356962 0.269671 0.232302 0.226174 0.225507 0.227856</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 O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.085272 -0.077846 -0.077132 -0.147962 -0.095620 -0.039125 -0.019165 0.036236 0.080746 0.134467 0.205903 0.170399 0.077504 -0.068430 -0.208199 0.433771 -0.103889 -0.210731 0.003613 0.004610 -0.013879</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.43005880e+00 -1.05764155e+00 3.84487430e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34147270e+02 -8.25581932e+00 1.76271753e+02 5.00667576e+00 -5.48643641e+00 1.20448504e+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">-10.8223 -6.4855 -0.0009 -0.0004 0.0008 2.3113 16.9560 18.1891 25.4039</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">16.3444 17.4692 24.7492 37.5264 57.2281 77.5777 79.4879 82.5540 103.0669 117.6711 125.5162 158.5610 195.6240 205.1868 232.5558 250.1116 257.8007 274.8363 313.7718 320.4837 339.6747 357.1337 363.5903 377.7491 405.8491 409.4026 456.0295 461.7857 474.3543 515.6670 528.7023 557.0034 585.7414 601.4581 616.4283 618.7399 654.3224 704.6594 715.5984 726.5588 750.5606 796.1983 801.3197 818.9956 845.4259 858.8442 864.4875 915.8446 932.1792 952.0698 961.0795 969.3895 981.5835 989.9666 997.9764 1002.5362 1025.3669 1025.9109 1038.4457 1048.6378 1062.0542 1077.9891 1080.8864 1093.6220 1140.0254 1143.3234 1170.9184 1180.6521 1182.5147 1206.5278 1213.3338 1216.7040 1222.1982 1251.2400 1274.1943 1279.6333 1290.6361 1302.6904 1320.3913 1323.3088 1334.0782 1343.6089 1350.6837 1360.7590 1374.7862 1376.3804 1388.6555 1389.9804 1423.3806 1441.5241 1455.2340 1461.9504 1476.1530 1485.9771 1595.2767 1614.8972 2181.8701 2889.5829 2962.8124 2981.6342 2982.3828 3004.3545 3026.8453 3039.4166 3068.0174 3089.5752 3114.1758 3125.4024 3138.5501 3151.7051 3163.9155 3284.2678 3446.1178 3459.6104 3469.8759 3494.6077 3570.7788</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">5.8070 5.7830 4.1226 5.2011 5.3355 4.6477 6.5290 5.2133 4.0596 5.3482 5.3412 5.6514 5.2080 3.4839 6.3597 4.5708 4.1900 4.8144 4.3872 1.2025 4.3036 4.3761 4.9199 5.3601 2.6682 1.2364 4.2454 3.6144 3.1768 1.2152 2.6822 5.2751 1.9032 1.7557 6.2130 4.4707 1.5982 2.1821 2.1499 2.7672 1.7513 4.0313 1.4282 3.4393 3.6812 1.2491 3.2153 1.3668 5.5779 2.6417 2.3790 2.7139 1.3862 6.1087 1.3463 3.4920 2.5862 2.2172 2.7427 2.5932 2.9899 2.6606 1.6731 2.8168 3.3359 1.2757 1.0573 1.1665 1.1102 1.3591 2.2952 1.2325 1.3005 1.2452 1.2096 1.2284 1.2640 1.3654 1.2995 1.2953 1.2456 1.3289 1.2978 1.6434 1.2759 1.2164 1.4108 3.1014 1.5446 2.1247 1.0837 1.2155 1.3462 1.6334 6.1476 6.1021 12.5873 1.0690 1.0829 1.0889 1.0854 1.0620 1.0827 1.0854 1.0861 1.1042 1.0871 1.0866 1.0919 1.0954 1.1011 1.0648 1.0643 1.0749 1.0650 1.0657 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0009 0.0010 0.0015 0.0043 0.0103 0.0165 0.0243 0.0209 0.0254 0.0436 0.0496 0.0837 0.1174 0.0864 0.2026 0.1685 0.1641 0.2143 0.2545 0.0728 0.2926 0.3289 0.3832 0.4506 0.2589 0.1221 0.5202 0.4541 0.4212 0.1904 0.4417 0.9643 0.3847 0.3742 1.3910 1.0084 0.4031 0.6384 0.6486 0.8606 0.5813 1.5057 0.5403 1.3592 1.5502 0.5428 1.4158 0.6754 2.8557 1.4108 1.2947 1.5026 0.7869 3.5273 0.7900 2.0679 1.6020 1.3749 1.7426 1.6801 1.9870 1.8216 1.1517 1.9849 2.5544 0.9825 0.8541 0.9580 0.9147 1.1656 1.9908 1.0750 1.1446 1.1486 1.1571 1.1851 1.2406 1.3652 1.3348 1.3365 1.3061 1.4135 1.3950 1.7929 1.4208 1.3577 1.6029 3.5304 1.8437 2.6013 1.3521 1.5307 1.7283 2.1250 9.2179 9.3760 35.3053 5.2587 5.6008 5.7038 5.6883 5.6476 5.8446 5.9077 6.0231 6.2103 6.2116 6.2535 6.3374 6.4106 6.4943 6.7670 7.4467 7.5800 7.5549 7.6677 8.0126</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.9207 0.6808 0.1197 1.7727 0.9641 4.8174 0.8474 7.4274 9.7378 7.1293 0.8508 0.5716 14.6412 2.2161 1.6895 15.4645 2.5945 6.6625 33.0141 92.4535 2.0395 11.5939 5.9416 0.7259 9.4443 126.8126 37.9741 34.0633 9.5900 144.0742 10.4782 8.3518 91.3733 81.2093 1.4940 2.9834 104.9833 38.0082 38.0093 101.4696 50.5356 20.8273 186.9832 11.5862 10.9003 0.3385 15.9394 8.7366 113.5198 44.0970 5.7500 14.5002 0.1171 0.2175 0.6567 47.8458 65.4768 24.0742 11.6145 9.4760 14.7033 36.4762 6.4183 30.0991 82.7198 58.9575 0.3583 20.4213 1.3488 39.4285 1.8728 22.5928 23.4736 39.1547 7.7392 5.8184 6.6006 47.5094 30.2926 24.6115 11.9761 9.2827 19.1883 10.3202 6.0605 31.5972 25.7615 10.2954 72.5902 12.0054 8.4594 22.2500 31.8890 1.9667 0.5791 6.0069 4.1854 61.7990 30.5495 21.2780 38.6123 25.7735 1.4309 18.1179 9.5993 24.5454 8.5508 0.6304 24.7559 28.2911 22.6796 278.9226 26.4768 4.5598 61.0898 6.2228 14.4086</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="-1.035136"
                        y3="0.612256"
                        z3="-1.732364"/>
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                        x3="-2.751417"
                        y3="1.938207"
                        z3="1.38872"/>
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                        id="a4"
                        x3="-4.708357"
                        y3="-0.52374"
                        z3="1.571807"/>
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                        id="a5"
                        x3="-6.771323"
                        y3="-0.438555"
                        z3="-0.189995"/>
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                        y3="-0.491709"
                        z3="-0.453664"/>
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                        x3="-0.579598"
                        y3="-2.962393"
                        z3="-1.696988"/>
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                        x3="-2.30482"
                        y3="-0.184068"
                        z3="0.236627"/>
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                        x3="-0.925122"
                        y3="0.213142"
                        z3="-0.321629"/>
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                        z3="0.342623"/>
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                        z3="-0.137547"/>
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                        z3="0.629531"/>
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                        x3="-5.502656"
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                        z3="-0.622433"/>
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                        id="a14"
                        x3="2.243227"
                        y3="0.245046"
                        z3="0.611396"/>
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                        id="a15"
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                        y3="-2.071779"
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                        z3="0.28769"/>
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                        y3="1.600065"
                        z3="0.586162"/>
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                        y3="-0.554209"
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                        z3="-0.235286"/>
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                        z3="-0.594136"/>
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                        y3="-1.230611"
                        z3="0.920647"/>
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                        x3="-5.215406"
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                        z3="1.119663"/>
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                        id="a27"
                        x3="1.593557"
                        y3="-0.037567"
                        z3="-1.374055"/>
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                        id="a28"
                        x3="-4.976185"
                        y3="-0.604759"
                        z3="-1.173592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.680954"
                        y3="1.050777"
                        z3="-1.297777"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.817661"
                        y3="1.255337"
                        z3="0.820743"/>
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                        id="a31"
                        x3="2.125957"
                        y3="-0.34257"
                        z3="1.545383"/>
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                        id="a32"
                        x3="-3.010535"
                        y3="-0.979156"
                        z3="1.908271"/>
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                        id="a33"
                        x3="-1.259786"
                        y3="-0.190836"
                        z3="-2.275526"/>
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                        id="a34"
                        x3="-2.428496"
                        y3="1.340146"
                        z3="2.120178"/>
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                        id="a35"
                        x3="-5.592253"
                        y3="-0.973481"
                        z3="1.476424"/>
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                        id="a36"
                        x3="-7.442502"
                        y3="0.262034"
                        z3="0.009317"/>
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                        id="a37"
                        x3="3.915348"
                        y3="-1.604209"
                        z3="-0.531467"/>
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                        id="a38"
                        x3="3.852628"
                        y3="2.442988"
                        z3="1.018081"/>
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                        id="a39"
                        x3="6.384931"
                        y3="-1.392061"
                        z3="-0.987967"/>
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                        id="a40"
                        x3="6.305946"
                        y3="2.667061"
                        z3="0.566052"/>
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                        id="a41"
                        x3="7.582783"
                        y3="0.748442"
                        z3="-0.437624"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.1601999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20N2O5/c15-6-10(16-7-9-4-2-1-3-5-9)12(19)14(21)13(20)11(18)8-17/h1-5,10-14,16-21H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,13,16,11,12,9,10,8,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,15.1/rA:41OOOOONN1CCCCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s6s9;s4s10;s5s12;s6;s7s11;s14;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s6;s13;s13;s14;s14;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
