<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283486</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-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="-5.50065"
                        y3="0.7788"
                        z3="-0.00074"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.17939"
                        y3="-1.57151"
                        z3="-0.00061"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.84903"
                        y3="-0.59881"
                        z3="0.00022"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.88679"
                        y3="1.69676"
                        z3="0.00017"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.88566"
                        y3="0.52229"
                        z3="0.0003"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.32567"
                        y3="-1.17952"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.60487"
                        y3="1.08912"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.97065"
                        y3="1.71068"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.15798"
                        y3="-0.78278"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70985"
                        y3="-0.35786"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6318"
                        y3="1.66812"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7848"
                        y3="0.81722"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.59506"
                        y3="-0.59949"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.10916"
                        y3="1.3801"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.71515"
                        y3="-1.50962"
                        z3="-0.00034"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.25957"
                        y3="0.65378"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.14394"
                        y3="0.4979"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.94819"
                        y3="-0.93859"
                        z3="-0.00052"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.19254"
                        y3="-0.5128"
                        z3="-0.00112"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.32369"
                        y3="-0.58761"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.68386"
                        y3="-2.0568"
                        z3="0.00019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.15924"
                        y3="2.34011"
                        z3="-0.89892"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.15902"
                        y3="2.34016"
                        z3="0.8992"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.42737"
                        y3="-1.38466"
                        z3="0.89808"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.4276"
                        y3="-1.38474"
                        z3="-0.89746"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.76507"
                        y3="2.74945"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.25363"
                        y3="2.45698"
                        z3="-0.00055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.54131"
                        y3="-2.58522"
                        z3="-0.00027"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.76163"
                        y3="-0.59074"
                        z3="0.93507"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.76067"
                        y3="-0.59072"
                        z3="-0.9379"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.65434"
                        y3="-0.04827"
                        z3="-0.90418"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.65441"
                        y3="-0.04822"
                        z3="0.90446"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.77151"
                        y3="-2.1977"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.27573"
                        y3="-2.57078"
                        z3="0.88162"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.27557"
                        y3="-2.57084"
                        z3="-0.88113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C15H14N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14N2O4/c1-2-19-15(18)17-6-10-3-9-4-13-14(21-8-20-13)5-11(9)16-12(10)7-17/h3-5H,2,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,11,14,15,8,9,19,12,7,13,10,17,18,16,6,5,4,3,1,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35OOOO1NN2C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s6s7s9;s7;s11;s6s12;s12;s13;s3s4s5;s1s14;s2s15s17;s1s2;s3;s20;s8;s8;s9;s9;s11;s14;s15;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3880.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=000283486.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283486</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 15 15 17 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">17 19 18 19 16 20 16 8 9 16 10 13 8 10 11 22 23 10 24 25 12 26 13 14 15 17 27 18 28 18 29 30 21 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3855 1.4652 1.3844 1.4654 1.3844 1.4747 1.2171 1.4998 1.4942 1.3802 1.3219 1.3956 1.5006 1.4508 1.3655 1.1136 1.1136 1.5092 1.114 1.114 1.433 1.0895 1.4294 1.439 1.4432 1.3598 1.0865 1.3589 1.0896 1.4498 1.0984 1.0984 1.5127 1.1037 1.1037 1.0967 1.0989 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">17 18 16 8 8 9 10 8 8 10 5 5 5 7 7 22 5 5 5 10 10 24 6 6 7 7 7 12 11 11 13 6 6 12 12 12 17 13 13 18 3 3 4 1 1 14 2 2 15 1 1 1 2 2 29 3 3 3 21 21 31 20 20 20 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">19 19 20 9 16 16 13 10 11 11 7 22 23 22 23 23 10 24 25 24 25 25 7 9 9 12 26 26 13 14 14 12 15 15 17 27 27 18 28 28 4 5 5 14 18 18 15 17 17 2 29 30 29 30 30 21 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">106.4796 106.5342 114.766 113.262 122.1277 124.6103 117.0114 110.3201 130.4415 119.2384 103.1247 110.1594 110.1581 112.8419 112.8419 107.6785 102.7902 110.7385 110.7397 112.5992 112.5993 107.3978 124.2813 125.2157 110.503 118.4847 122.1147 119.4006 118.7985 120.5468 120.6547 122.1857 116.3466 121.4677 116.5243 120.6673 122.8084 116.0547 119.9156 124.0296 123.7774 109.7341 126.4885 127.8532 109.4574 122.6894 127.9444 109.4464 122.6091 108.0824 107.8777 107.8786 107.8583 107.8592 116.9955 103.3392 107.6576 107.6578 113.7851 113.7851 110.0468 111.1555 111.4592 111.4591 107.9563 107.9563 106.6478</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">19 19 17 17 17 19 19 18 18 18 20 20 16 16 16 9 9 9 16 16 16 8 8 8 16 16 16 8 8 9 9 13 13 10 10 10 10 10 11 11 11 8 8 11 11 8 8 10 10 5 5 24 24 25 25 7 7 26 26 11 11 14 14 11 11 13 13 6 6 12 12 12 12 27 27 13 13 28 28 1 1 14 14 3 3 3 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">17 17 19 19 19 18 18 19 19 19 16 16 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 10 10 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">14 18 2 29 30 15 17 1 29 30 4 5 21 31 32 7 22 23 7 22 23 10 24 25 10 24 25 3 4 3 4 7 9 12 15 5 22 23 5 22 23 6 9 6 9 12 26 12 26 6 7 6 7 6 7 13 14 13 14 6 15 6 15 17 27 17 27 18 28 18 28 1 18 1 18 2 17 2 17 2 15 2 15 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">179.987 -0.0156 0.0249 116.4024 -116.3541 -179.9869 0.0154 -0.0249 -116.4149 116.3668 0.0039 179.9999 179.9981 -59.3072 59.3035 0.0006 -120.6775 120.678 179.9892 59.3111 -59.3334 -0.0006 -120.4858 120.4854 -179.9889 59.5259 -59.5028 -179.9906 0.0053 -0.0033 179.9926 0.0 180.0 0.0001 179.9998 -0.0003 118.8291 -118.8281 179.9997 -61.1709 61.1719 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 -179.9996 0.0004 -60.8032 119.1968 60.8023 -119.1977 0.0001 -179.9997 -179.9999 0.0003 -0.0001 -179.9998 179.9997 0.0 179.9997 -0.0005 0.0 179.9997 -179.9997 0.0008 0.0 -179.9995 179.9972 0.0002 -0.0025 -179.9995 -179.9973 0.0001 0.0021 179.9996 0.0001 -179.9977 179.9977 -0.0002 179.9971 -59.518 59.5123 63.5623 -175.9529 -56.9225 -63.5679 56.9169 175.9473</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">207</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 9624 LenP2D= 31047.</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= 238 RedAO= T EigKep= 3.18D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 5 out of a maximum of 207</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="99">0.00470 0.00598 0.00704 0.00816 0.01007 0.01023 0.01299 0.01469 0.01604 0.01626 0.01739 0.01800 0.01899 0.01903 0.01941 0.01954 0.02015 0.02100 0.02128 0.02178 0.02226 0.02337 0.04095 0.05436 0.05634 0.05641 0.05768 0.05826 0.07013 0.07160 0.07365 0.08319 0.08397 0.08850 0.09696 0.09766 0.11111 0.11540 0.11815 0.13467 0.14867 0.15918 0.16000 0.16000 0.16002 0.16097 0.21817 0.22307 0.23152 0.23349 0.23774 0.24038 0.24260 0.24666 0.24862 0.25000 0.25000 0.25000 0.25011 0.25925 0.27373 0.28378 0.30199 0.30895 0.31364 0.32068 0.32183 0.32209 0.32224 0.32350 0.32761 0.33281 0.33290 0.33792 0.33800 0.33864 0.33947 0.34084 0.34551 0.34864 0.34897 0.35229 0.35644 0.36407 0.36883 0.37724 0.38495 0.39506 0.40862 0.44190 0.45648 0.47166 0.48658 0.50010 0.50810 0.51024 0.53616 0.58835 0.90225</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.01038888D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00140974 0.00000195 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000066 0.00000026 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="197">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="197">2.66895 2.80958 2.66898 2.80750 2.66523 2.81689 2.38630 2.81100 2.80343 2.58996 2.53308 2.62652 2.85807 2.70827 2.63101 2.09293 2.09294 2.86575 2.09021 2.09021 2.70952 2.07140 2.75967 2.72023 2.71792 2.61070 2.06639 2.61078 2.06203 2.70113 2.08463 2.08465 2.88337 2.08846 2.08846 2.08891 2.08533 2.08533 1.85076 1.85232 2.00214 1.99781 2.09814 2.18724 2.03597 1.92679 2.28121 2.07519 1.78593 1.93178 1.93176 1.97478 1.97478 1.86566 1.78079 1.94919 1.94920 1.95777 1.95777 1.87059 2.18556 2.16416 1.93347 2.07221 2.12431 2.08667 2.06103 2.12557 2.09659 2.13641 2.04656 2.10022 2.04962 2.11104 2.12253 2.04799 2.08187 2.15332 2.16955 1.92878 2.18486 2.22550 1.92223 2.13545 2.22617 1.92051 2.13650 1.87895 1.90194 1.90194 1.90260 1.90260 1.97353 1.86000 1.89586 1.89584 1.96226 1.96226 1.88571 1.91591 1.93591 1.93591 1.89153 1.89153 1.89185 3.14138 -0.00027 0.00044 2.06157 -2.06070 -3.14137 0.00028 -0.00044 -2.06115 2.06027 0.00051 3.14098 3.14157 -1.02356 1.02353 0.00001 -2.10897 2.10897 3.14153 1.03255 -1.03269 -0.00001 -2.09437 2.09436 -3.14152 1.04730 -1.04716 -3.14098 -0.00052 0.00053 3.14098 0.00000 3.14158 0.00001 -3.14159 -0.00001 2.07898 -2.07896 3.14158 -1.06262 1.06263 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 -1.05325 2.08834 1.05325 -2.08835 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 3.14159 -0.00001 0.00000 3.14158 -3.14158 0.00002 0.00001 -3.14158 3.14153 0.00001 -0.00005 -3.14158 -3.14153 0.00000 0.00006 3.14158 -0.00001 -3.14154 3.14153 0.00000 -3.14159 -1.05171 1.05172 1.06639 -3.12691 -1.02349 -1.06641 1.02347 3.12690</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="197">-0.00002 0.00005 0.00000 0.00001 -0.00013 -0.00008 -0.00019 0.00007 0.00004 0.00014 0.00001 -0.00010 -0.00004 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00009 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00007 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00006 -0.00004 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="197">0.00002 0.00000 0.00002 0.00001 0.00005 0.00002 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00010 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00003</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="197">-0.00003 0.00012 0.00003 0.00001 -0.00030 -0.00024 -0.00021 0.00026 0.00013 0.00023 0.00003 -0.00024 -0.00012 -0.00008 0.00006 -0.00004 -0.00004 -0.00010 -0.00006 -0.00006 -0.00008 0.00004 0.00027 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00013 -0.00005 -0.00005 -0.00006 0.00002 0.00002 -0.00002 0.00007 0.00007 0.00001 0.00003 0.00029 -0.00014 0.00014 0.00000 0.00015 0.00003 -0.00014 0.00011 0.00002 -0.00016 -0.00008 0.00005 0.00004 0.00011 0.00002 -0.00016 -0.00022 0.00016 0.00018 0.00003 -0.00019 0.00012 0.00007 0.00005 -0.00013 0.00007 -0.00017 0.00011 0.00006 0.00005 0.00005 -0.00009 -0.00001 0.00008 -0.00007 0.00002 0.00018 -0.00020 -0.00008 0.00016 -0.00008 0.00004 0.00000 -0.00004 -0.00004 -0.00002 0.00006 -0.00001 -0.00009 -0.00009 -0.00003 -0.00003 0.00023 -0.00006 -0.00001 0.00005 -0.00001 -0.00002 0.00004 0.00023 -0.00002 -0.00002 -0.00004 -0.00004 -0.00012 0.00000 0.00000 0.00001 -0.00008 0.00010 0.00001 0.00001 -0.00001 0.00012 -0.00013 -0.00163 0.00201 0.00007 0.00002 0.00009 -0.00008 -0.00008 -0.00006 0.00005 0.00005 0.00007 0.00007 -0.00005 0.00018 -0.00006 -0.00018 0.00005 -0.00192 0.00176 -0.00178 0.00190 0.00000 0.00002 0.00000 0.00000 0.00006 -0.00009 0.00013 0.00006 -0.00010 0.00012 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00003 -0.00015 -0.00013 0.00012 0.00014 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00012 0.00002 0.00011 -0.00006 -0.00002 0.00007 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="197">2.66892 2.80970 2.66901 2.80750 2.66494 2.81665 2.38609 2.81125 2.80355 2.59020 2.53311 2.62628 2.85795 2.70819 2.63106 2.09290 2.09289 2.86565 2.09015 2.09015 2.70943 2.07144 2.75994 2.72023 2.71793 2.61072 2.06642 2.61078 2.06204 2.70126 2.08458 2.08460 2.88331 2.08848 2.08848 2.08889 2.08539 2.08539 1.85077 1.85234 2.00243 1.99767 2.09828 2.18723 2.03612 1.92682 2.28106 2.07531 1.78595 1.93162 1.93168 1.97483 1.97482 1.86577 1.78081 1.94903 1.94898 1.95793 1.95794 1.87062 2.18536 2.16428 1.93354 2.07226 2.12418 2.08674 2.06086 2.12568 2.09664 2.13646 2.04661 2.10012 2.04962 2.11111 2.12245 2.04801 2.08206 2.15312 2.16947 1.92894 2.18478 2.22554 1.92224 2.13541 2.22613 1.92049 2.13656 1.87894 1.90185 1.90186 1.90257 1.90257 1.97376 1.85994 1.89585 1.89589 1.96225 1.96225 1.88575 1.91615 1.93589 1.93589 1.89150 1.89149 1.89174 3.14138 -0.00027 0.00044 2.06149 -2.06060 -3.14137 0.00029 -0.00045 -2.06103 2.06014 -0.00112 -3.14020 -3.14154 -1.02354 1.02362 -0.00007 -2.10904 2.10891 3.14157 1.03260 -1.03263 0.00006 -2.09442 2.09454 -3.14159 1.04712 -1.04711 3.14029 0.00123 -0.00125 -3.14030 0.00000 -3.14158 0.00001 -3.14159 0.00005 2.07888 -2.07884 -3.14154 -1.06271 1.06275 3.14159 -0.00002 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 3.14156 -0.00003 -1.05340 2.08820 1.05337 -2.08821 0.00001 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14158 0.00000 3.14159 -0.00001 -0.00001 3.14158 -3.14158 0.00002 0.00001 -3.14158 3.14154 0.00001 -0.00005 -3.14158 -3.14153 -0.00001 0.00006 3.14159 -0.00001 -3.14154 3.14153 -0.00001 3.14156 -1.05166 1.05159 1.06641 -3.12680 -1.02355 -1.06643 1.02354 3.12679</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">0.000192 0.000029 0.007311 0.001410</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">-4.238313e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 15 15 17 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">17 19 18 19 16 20 16 8 9 16 10 13 8 10 11 22 23 10 24 25 12 26 13 14 15 17 27 18 28 18 29 30 21 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4123 1.4868 1.4124 1.4857 1.4104 1.4906 1.2628 1.4875 1.4835 1.3706 1.3404 1.3899 1.5124 1.4332 1.3923 1.1075 1.1075 1.5165 1.1061 1.1061 1.4338 1.0961 1.4604 1.4395 1.4383 1.3815 1.0935 1.3816 1.0912 1.4294 1.1031 1.1032 1.5258 1.1052 1.1052 1.1054 1.1035 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">17 18 16 8 8 9 10 8 8 10 5 5 5 7 7 22 5 5 5 10 10 24 6 6 7 7 7 12 11 11 13 6 6 12 12 12 17 13 13 18 3 3 4 1 1 14 2 2 15 1 1 1 2 2 29 3 3 3 21 21 31 20 20 20 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">19 19 20 9 16 16 13 10 11 11 7 22 23 22 23 23 10 24 25 24 25 25 7 9 9 12 26 26 13 14 14 12 15 15 17 27 27 18 28 28 4 5 5 14 18 18 15 17 17 2 29 30 29 30 30 21 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">106.0408 106.1299 114.7143 114.4659 120.2148 125.3193 116.6526 110.3967 130.7036 118.8997 102.3263 110.6829 110.6817 113.1465 113.1464 106.8946 102.0317 111.6802 111.6812 112.1719 112.1718 107.1772 125.2231 123.9975 110.7794 118.7288 121.7139 119.5573 118.0886 121.7859 120.1255 122.4073 117.2592 120.3336 117.4348 120.9534 121.6118 117.3412 119.2824 123.3764 124.3059 110.5109 125.1832 127.5117 110.1358 122.3525 127.5502 110.0374 122.4124 107.6561 108.9731 108.9733 109.0109 109.0111 113.0749 106.5699 108.6248 108.6235 112.4291 112.4293 108.0432 109.7738 110.9196 110.9196 108.3768 108.3769 108.3952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">19 19 17 17 17 19 19 18 18 18 20 20 16 16 16 9 9 9 16 16 16 8 8 8 16 16 16 8 8 9 9 13 13 10 10 10 10 10 11 11 11 8 8 11 11 8 8 10 10 5 5 24 24 25 25 7 7 26 26 11 11 14 14 11 11 13 13 6 6 12 12 12 12 27 27 13 13 28 28 1 1 14 14 3 3 3 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">17 17 19 19 19 18 18 19 19 19 16 16 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 10 10 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">14 18 2 29 30 15 17 1 29 30 4 5 21 31 32 7 22 23 7 22 23 10 24 25 10 24 25 3 4 3 4 7 9 12 15 5 22 23 5 22 23 6 9 6 9 12 26 12 26 6 7 6 7 6 7 13 14 13 14 6 15 6 15 17 27 17 27 18 28 18 28 1 18 1 18 2 17 2 17 2 15 2 15 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">179.9879 -0.0155 0.025 118.1191 -118.0694 -179.9875 0.0161 -0.0253 -118.095 118.0448 0.0291 -180.0353 -180.0012 -58.6456 58.6437 0.0006 -120.8349 120.8352 179.9963 59.1609 -59.169 -0.0006 -119.9985 119.9978 -179.9961 60.006 -59.9977 180.0351 -0.0301 0.0303 -180.0348 0.0 -180.0004 0.0003 -179.9998 -0.0003 119.1167 -119.1158 -180.0005 -60.8834 60.884 179.9996 0.0 -0.0003 180.0001 -179.9996 0.0003 0.0002 180.0001 180.0007 0.0003 -60.3467 119.653 60.3469 -119.6535 0.0001 -180.0 -179.9998 0.0001 -0.0003 179.9998 179.9997 -0.0002 179.9998 -0.0005 -0.0002 179.9994 -179.9995 0.0009 0.0004 -179.9992 179.9966 0.0004 -0.0031 -179.9992 -179.9962 -0.0002 0.0034 179.9994 -0.0003 -179.997 179.9964 -0.0002 180.0002 -60.2584 60.2589 61.0997 -179.159 -58.6416 -61.1006 58.6407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.50065"
                                 y3="0.778799"
                                 z3="-0.000735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.179387"
                                 y3="-1.571507"
                                 z3="-0.000605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.849025"
                                 y3="-0.598805"
                                 z3="0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.886793"
                                 y3="1.696763"
                                 z3="0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.885661"
                                 y3="0.52229"
                                 z3="0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.32567"
                                 y3="-1.179519"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.604868"
                                 y3="1.08912"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.970654"
                                 y3="1.71068"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.157977"
                                 y3="-0.782776"
                                 z3="0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.709854"
                                 y3="-0.357856"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.631798"
                                 y3="1.668115"
                                 z3="-0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.784802"
                                 y3="0.817216"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.595063"
                                 y3="-0.599486"
                                 z3="-0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.109162"
                                 y3="1.380095"
                                 z3="-0.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.715145"
                                 y3="-1.509621"
                                 z3="-0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.259573"
                                 y3="0.653783"
                                 z3="0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.143937"
                                 y3="0.497897"
                                 z3="-0.000601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.948189"
                                 y3="-0.938587"
                                 z3="-0.00052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.192538"
                                 y3="-0.512803"
                                 z3="-0.001122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.323692"
                                 y3="-0.587608"
                                 z3="0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.68386"
                                 y3="-2.056802"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.159241"
                                 y3="2.340111"
                                 z3="-0.898923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.159021"
                                 y3="2.340163"
                                 z3="0.899203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.427373"
                                 y3="-1.384659"
                                 z3="0.898078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.427597"
                                 y3="-1.384738"
                                 z3="-0.897461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.76507"
                                 y3="2.749448"
                                 z3="-0.000247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.25363"
                                 y3="2.456978"
                                 z3="-0.000551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.541315"
                                 y3="-2.585216"
                                 z3="-0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.761631"
                                 y3="-0.590742"
                                 z3="0.935067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.760673"
                                 y3="-0.590715"
                                 z3="-0.937901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.654343"
                                 y3="-0.048273"
                                 z3="-0.904183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.654414"
                                 y3="-0.048224"
                                 z3="0.904462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.771514"
                                 y3="-2.197702"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.275727"
                                 y3="-2.570777"
                                 z3="0.881618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.275574"
                                 y3="-2.570841"
                                 z3="-0.881127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O4/c1-2-19-15(18)17-6-10-3-9-4-13-14(21-8-20-13)5-11(9)16-12(10)7-17/h3-5H,2,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,11,14,15,8,9,19,12,7,13,10,17,18,16,6,5,4,3,1,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35OOOO1NN2C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s6s7s9;s7;s11;s6s12;s12;s13;s3s4s5;s1s14;s2s15s17;s1s2;s3;s20;s8;s8;s9;s9;s11;s14;s15;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.372161 0.000000 10.440956 10.075475 0.000000 10.427926 10.583457 2.295879 0.000000 8.390233 8.332406 2.260896 2.320327 0.000000 5.533121 4.869520 5.207177 5.953383 3.634391 0.000000 6.113399 6.366831 4.567489 4.324825 2.350173 2.452065 0.000000 7.529196 7.867391 3.690358 2.916172 1.499836 3.691389 1.500569 0.000000 7.816207 7.379635 2.697329 3.687079 1.494229 2.515136 2.432312 2.500483 0.000000 6.313663 6.012995 4.146178 4.654920 2.347082 1.321908 1.450780 2.422490 1.509178 0.000000 4.949404 5.583522 5.931134 5.518665 3.699383 2.864042 1.365496 2.602800 3.713450 2.429936 0.000000 3.716047 4.150808 6.783272 6.729323 4.679766 2.473058 2.405089 3.860276 4.255054 2.757554 1.432985 0.000000 4.141652 3.713786 6.444088 6.876570 4.619012 1.395635 2.773281 4.248671 3.757513 2.317548 2.463715 1.429351 0.000000 2.465922 3.605244 8.200536 8.002223 6.055884 3.781462 3.725411 5.090562 5.693923 4.195874 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="238">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="238">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8771</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.7490 -123.5279 -120.4281</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.4043 0.0071 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.1527 -8.6262 -5.5265 -12.4043 0.0071 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-155.3979 19.5608 0.0584 -22.9153 -104.4298 -0.0274 -9.6566 0.3819 0.0199 -0.0074</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9730.0939 -1163.5248 -151.7955 -257.7837 -0.2248 -57.2221 -0.0172 -0.4871 -0.0034 -2366.2065 -1897.1029 -225.8772 0.0242 -0.1857 23.9272</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="-5.571177"
                                 y3="0.810262"
                                 z3="-0.001163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.251928"
                                 y3="-1.567901"
                                 z3="-0.000599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.864185"
                                 y3="-0.644942"
                                 z3="0.000604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.858456"
                                 y3="1.719656"
                                 z3="0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.875431"
                                 y3="0.480682"
                                 z3="0.000782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.350631"
                                 y3="-1.189499"
                                 z3="0.000361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.615744"
                                 y3="1.076081"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.000695"
                                 y3="1.683819"
                                 z3="0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="2.144572"
                                 y3="-0.810304"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.354702"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.639809"
                                 y3="1.677745"
                                 z3="-0.000272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.804663"
                                 y3="0.841718"
                                 z3="-0.000371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.612057"
                                 y3="-0.605878"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.134123"
                                 y3="1.393668"
                                 z3="-0.000785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.746775"
                                 y3="-1.489626"
                                 z3="-0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.238955"
                                 y3="0.619282"
                                 z3="0.000997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.192145"
                                 y3="0.5053"
                                 z3="-0.000853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.001468"
                                 y3="-0.9113"
                                 z3="-0.000521">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.280843"
                                 y3="-0.496204"
                                 z3="-0.001402">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
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                                 y3="-0.603304"
                                 z3="-0.000036">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.830057"
                                 y3="-2.053027"
                                 z3="-0.000353">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="2.200441"
                                 y3="2.31235"
                                 z3="-0.889429">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="2.200032"
                                 y3="2.312686"
                                 z3="0.889955">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a24"
                                 x3="2.390257"
                                 y3="-1.418894"
                                 z3="0.89119">
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="2.390666"
                                 y3="-1.41925"
                                 z3="-0.889118">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-0.75648"
                                 y3="2.767656"
                                 z3="-0.000514">
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                              </property>
                           </atom>
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                                 x3="-3.29399"
                                 y3="2.475405"
                                 z3="-0.001029">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.58304"
                                 y3="-2.568452"
                                 z3="0.000151">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-6.884301"
                                 y3="-0.576732"
                                 z3="0.918528">
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                              </property>
                           </atom>
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                                 id="a30"
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                                 x3="6.691447"
                                 y3="-0.048635"
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                           </atom>
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                           </atom>
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                                 y3="-2.083955"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.467464"
                                 y3="-2.586926"
                                 z3="0.894749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.466698"
                                 y3="-2.586787"
                                 z3="-0.895226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O4/c1-2-19-15(18)17-6-10-3-9-4-13-14(21-8-20-13)5-11(9)16-12(10)7-17/h3-5H,2,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,11,14,15,8,9,19,12,7,13,10,17,18,16,6,5,4,3,1,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35OOOO1NN2C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s6s7s9;s7;s11;s6s12;s12;s13;s3s4s5;s1s14;s2s15s17;s1s2;s3;s20;s8;s8;s9;s9;s11;s14;s15;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.399495 0.000000 10.536338 10.158130 0.000000 10.469204 10.631458 2.364605 0.000000 8.453036 8.381567 2.285208 2.338256 0.000000 5.590451 4.915883 5.243172 5.966386 3.632765 0.000000 6.192629 6.435855 4.583795 4.291246 2.336811 2.463074 0.000000 7.622096 7.948222 3.690895 2.857985 1.487515 3.712774 1.512427 0.000000 7.884100 7.435199 2.724636 3.710237 1.483509 2.523852 2.428120 2.498269 0.000000 6.376635 6.072492 4.176144 4.648784 2.332052 1.340450 1.433154 2.419136 1.516490 0.000000 5.007086 5.639668 5.974013 5.498425 3.713472 2.881789 1.392269 2.640512 3.734055 2.433300 0.000000 3.766646 4.205937 6.832547 6.720708 4.693999 2.498009 2.431727 3.897420 4.280845 2.774066 1.433814 0.000000 4.204770 3.764858 6.476360 6.875728 4.617159 1.389895 2.791430 4.277229 3.762187 2.323811 2.481975 1.460353 0.000000 2.505912 3.640878 8.254022 7.999224 6.078510 3.797444 3.763292 5.143010 5.720325 4.212249 2.510438 1.439484 2.512941 0.000000 3.642352 2.506376 7.657689 8.254636 5.957459 2.414867 4.229585 5.710449 4.938295 3.627049 3.804148 2.514506 1.438261 2.909197 0.000000 9.811991 9.739643 1.410381 1.262776 1.370550 4.933152 3.651893 2.478517 2.535775 3.672332 4.992263 6.047710 5.977906 7.413634 7.297117 0.000000 1.412350 2.328369 9.129084 9.131704 7.067619 4.198758 4.841651 6.303981 6.471847 4.965328 3.740817 2.411068 2.809194 1.381524 2.463498 8.431871 0.000000 2.329756 1.412366 8.869654 9.242303 7.016363 3.661421 5.026761 6.539159 6.146870 4.732453 4.243100 2.810520 2.408852 2.462756 1.381563 8.381364 1.429375 0.000000 1.486768 1.485665 11.146021 11.357553 9.208239 5.970601 7.073542 8.563666 8.431269 6.980417 6.045438 4.671855 4.670075 3.670622 3.671039 10.578775 2.316392 2.316864 0.000000 12.008900 11.646181 1.490634 2.762880 3.643778 6.730444 5.979184 4.917749 4.214751 5.661559 7.356621 8.285876 7.966294 9.696230 9.144068 2.443182 10.604488 10.360284 12.635534 0.000000 12.727491 12.091721 2.418131 4.256800 4.696674 7.232424 6.957658 6.106288 4.847487 6.362760 8.349704 9.107026 8.565251 10.543462 9.593390 3.722237 11.315210 10.891532 13.203007 1.525812 0.000000 7.965132 8.448915 4.078390 2.864953 2.145482 4.422967 2.197941 1.107533 3.247568 3.187778 3.043082 4.358215 4.882848 5.485548 6.302447 2.795510 6.702249 7.045974 8.978237 5.152289 6.424976 0.000000 7.965115 8.448890 4.078752 2.865376 2.145467 4.422958 2.197940 1.107534 3.247558 3.187771 3.043083 4.358211 4.882839 5.485546 6.302435 2.795545 6.702246 7.045965 8.978286 5.152912 6.425670 1.779384 0.000000 8.315639 7.695485 2.740888 4.090987 2.153279 2.891136 3.188695 3.251493 1.106090 2.188427 4.423254 4.847948 4.180167 6.262979 5.214261 2.892108 6.915654 6.473557 8.765618 4.143985 4.572614 4.138697 3.736425 0.000000 8.315656 7.695506 2.740339 4.090696 2.153291 2.891136 3.188698 3.251498 1.106089 2.188426 4.423257 4.847951 4.180171 6.262982 5.214267 2.892074 6.915656 6.473561 8.765565 4.143203 4.571627 3.736445 4.138694 1.780308 0.000000 5.197374 6.245487 6.575539 5.711901 4.291973 3.977912 2.178170 2.962553 4.606290 3.444567 1.096138 2.192698 3.480336 2.746093 4.699544 5.437820 4.113641 4.905574 6.416492 7.869287 8.988578 3.121035 3.121041 5.312654 5.312657 0.000000 2.821043 4.492421 8.734552 8.187401 6.483878 4.700520 4.152605 5.353532 6.354042 4.893527 2.771450 2.210663 3.510442 1.093486 4.002613 7.758251 2.165178 3.459811 4.213283 10.127524 11.090673 5.568179 5.568178 6.947826 6.947831 2.554284 0.000000 4.510507 2.850275 7.691623 8.588581 6.252370 2.623959 4.849211 6.252395 5.043948 3.958135 4.669725 3.497875 2.189636 4.000262 1.091181 7.530025 3.469463 2.181305 4.238863 9.150778 9.427198 6.891681 6.891664 5.181613 5.181623 5.640068 5.093716 0.000000 2.119877 2.119399 11.784488 12.000369 9.859653 6.626263 7.734721 9.213920 9.078394 7.641047 6.702278 5.353420 5.351745 4.334910 4.335482 11.224934 3.043643 3.044227 1.103140 13.270394 13.824160 9.702991 9.532820 9.312755 9.486961 7.041289 4.801193 4.828169 0.000000 2.119887 2.119410 11.783730 11.999635 9.859040 6.625713 7.734139 9.213320 9.077794 7.640464 6.701731 5.352902 5.351225 4.334479 4.335045 11.224297 3.043297 3.043878 1.103151 13.269506 13.823197 9.532130 9.702492 9.486469 9.312061 7.040768 4.800812 4.827776 1.840590 0.000000 12.325083 12.072755 2.120292 2.699508 3.955205 7.189796 6.243355 5.079886 4.696364 6.067477 7.584676 8.589298 8.370108 9.970996 9.589388 2.694940 10.934257 10.764840 13.010696 1.105167 2.199150 5.073796 5.378926 4.854529 4.513904 8.012633 10.338181 9.652251 13.706451 13.584925 0.000000 12.325988 12.073548 2.120277 2.699819 3.955533 7.190386 6.244034 5.080461 4.696690 6.068044 7.585466 8.590104 8.370823 9.971872 9.590102 2.694907 10.935129 10.765638 13.011614 1.105167 2.199153 5.378861 5.075044 4.514856 4.854033 8.013465 10.339095 9.652883 13.586782 13.706513 1.788687 0.000000 13.812821 13.197049 3.391287 4.892110 5.672466 8.333797 7.972310 7.029396 5.928874 7.440622 9.363664 10.169617 9.660823 11.602583 10.698323 4.579131 12.400505 11.993958 14.304262 2.165923 1.105403 7.280287 7.281079 5.655305 5.654275 9.953915 12.119347 10.529220 14.924122 14.923086 2.547082 2.547091 0.000000 12.540830 11.797637 2.672321 4.683544 4.807505 7.017062 6.961364 6.244298 4.758448 6.250419 8.336775 8.999162 8.366831 10.432526 9.322395 4.005598 11.135135 10.639914 12.949655 2.179040 1.103507 6.737483 6.497476 4.241218 4.600645 9.036505 11.032480 9.094629 13.502262 13.622775 3.113587 2.548080 1.791306 0.000000 12.539925 11.796808 2.672325 4.683360 4.807223 7.016442 6.960742 6.243819 4.758112 6.249854 8.336043 8.998378 8.366100 10.431673 9.321645 4.005612 11.134264 10.639090 12.948717 2.179040 1.103507 6.496346 6.737666 4.601372 4.239955 9.035755 11.031609 9.093943 13.622746 13.500329 2.548083 3.113588 1.791306 1.789976 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2081825 0.1069793 0.0985889</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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 9582 LenP2D= 30844.</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= 238 RedAO= T EigKep= 3.27D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35.</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">-988.835331630470</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.803040335042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032291295428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.055373945235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252333610193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.015017061133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040356884102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.125393686262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110376625129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.141757079256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016363392993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142713599970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000956520714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142864569573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150969603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142878983895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014414322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142856683130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022300765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142856706004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142857037422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142857156210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142857179193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142857180523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142857180567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.142857180606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-989.142857181</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.852993768085e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.422794192169e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.891923504219e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.13190147e+00 -9.94027059e-03 -4.72048909e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009807634 0.012021497 0.000001889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007107007 -0.014099503 0.000003751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004210636 -0.013741910 0.000004043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029625602 0.058375420 -0.000000486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010216251 -0.000211361 -0.000004255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010651242 -0.009923158 -0.000001078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019765377 -0.018137323 0.000003351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013933146 0.002517663 0.000004705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010393377 -0.002243943 0.000003187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006972909 0.020056355 0.000000655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015668073 0.003775224 -0.000002156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003319728 0.016186939 -0.000001256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006653906 -0.020138382 0.000001762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013274616 0.004181318 0.000002051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017455351 -0.001078765 0.000003111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042695013 -0.037747369 -0.000004897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002160615 -0.020855438 0.000000015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003556170 0.022032729 -0.000003318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007337969 -0.001377890 0.000003147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004003540 -0.001742963 0.000001067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006297966 -0.006930412 0.000000653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351152 -0.000817697 0.003626274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000352328 -0.000816489 -0.003627154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002054459 0.001385720 -0.004314221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002054461 0.001388181 0.004313598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000654682 0.004307938 -0.000000234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001445452 0.004213042 -0.000000325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000889593 -0.000458902 0.000000018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007246146 -0.000965292 -0.001328302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007247719 -0.000965399 0.001316744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004380389 0.000326549 0.001114214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004380170 0.000325951 -0.001115653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005867821 -0.000193120 -0.000000418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035344 0.000675601 0.003934875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035833 0.000675189 -0.003935357</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058375420</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011105388</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">-989.152928160561</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152932684870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004524309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152932168784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000516085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152932957377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000788593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152932974808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152932977457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152932977957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152932978027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152932978012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-989.152932978</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.846420184028e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.398103482461e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.879977781814e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.846420184028D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1492.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T08:35:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.243712 -0.239990 -0.295373 -0.269126 -0.199463 0.034730 0.289841 -0.469894 -0.400314 -0.184084 -0.452860 0.511026 -0.042291 -0.542153 -0.483056 0.285192 0.177095 0.209885 -0.218616 -0.216379 -0.684419 0.248730 0.248728 0.253206 0.253208 0.261867 0.264299 0.293276 0.244379 0.244365 0.224891 0.224891 0.211114 0.230504 0.230504</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
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                               delimiter="|"
                               dictRef="x:label"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.10951208e+00 -3.54234959e-02 -6.73807115e-04</array>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.099E-9</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.1977319,-6.6981091,-4.4996228,-9.6038167,0.0054042,0.000748</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1095121 -0.0354235 -0.0006738</array>
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               </module>
            </module>
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000041973 0.000034719 0.000000031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001582 -0.000004228 0.000000211</array>
                     </property>
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000128898 0.000085058 -0.000000158</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.6" size="3">0.000047006 -0.000048775 0.000000459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000119872 0.000087778 0.000008024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000110109 -0.000066125 0.000005099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000100176 -0.000018753 0.000002013</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.10" size="3">-0.000045596 -0.000026378 -0.000000300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000032440 0.000119801 -0.000000375</array>
                     </property>
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                     </property>
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                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14N2O4/c1-2-19-15(18)17-6-10-3-9-4-13-14(21-8-20-13)5-11(9)16-12(10)7-17/h3-5H,2,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,11,14,15,8,9,19,12,7,13,10,17,18,16,6,5,4,3,1,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35OOOO1NN2C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s6s7s9;s7;s11;s6s12;s12;s13;s3s4s5;s1s14;s2s15s17;s1s2;s3;s20;s8;s8;s9;s9;s11;s14;s15;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283486</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14N2O4)]</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="-5.57118"
                        y3="0.81026"
                        z3="-0.00116"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.25193"
                        y3="-1.5679"
                        z3="-0.0006"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.86418"
                        y3="-0.64494"
                        z3="0.0006"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.85846"
                        y3="1.71966"
                        z3="0.00031"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.87543"
                        y3="0.48068"
                        z3="0.00078"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.35063"
                        y3="-1.1895"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.61574"
                        y3="1.07608"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.00069"
                        y3="1.68382"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.14457"
                        y3="-0.8103"
                        z3="0.00086"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.69814"
                        y3="-0.3547"
                        z3="0.00043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.63981"
                        y3="1.67775"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.80466"
                        y3="0.84172"
                        z3="-0.00037"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.61206"
                        y3="-0.60588"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.13412"
                        y3="1.39367"
                        z3="-0.00079"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.74678"
                        y3="-1.48963"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.23895"
                        y3="0.61928"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.19215"
                        y3="0.5053"
                        z3="-0.00085"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.00147"
                        y3="-0.9113"
                        z3="-0.00052"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.28084"
                        y3="-0.4962"
                        z3="-0.0014"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.35424"
                        y3="-0.6033"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.83006"
                        y3="-2.05303"
                        z3="-0.00035"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.20044"
                        y3="2.31235"
                        z3="-0.88943"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.20003"
                        y3="2.31269"
                        z3="0.88996"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.39026"
                        y3="-1.41889"
                        z3="0.89119"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.39067"
                        y3="-1.41925"
                        z3="-0.88912"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.75648"
                        y3="2.76766"
                        z3="-0.00051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.29399"
                        y3="2.47541"
                        z3="-0.00103"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.58304"
                        y3="-2.56845"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.8843"
                        y3="-0.57673"
                        z3="0.91853"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.88317"
                        y3="-0.57702"
                        z3="-0.92206"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.69145"
                        y3="-0.04864"
                        z3="-0.89448"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.6922"
                        y3="-0.04878"
                        z3="0.89421"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.93503"
                        y3="-2.08396"
                        z3="-0.00083"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.46746"
                        y3="-2.58693"
                        z3="0.89475"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.4667"
                        y3="-2.58679"
                        z3="-0.89523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C15H14N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14N2O4/c1-2-19-15(18)17-6-10-3-9-4-13-14(21-8-20-13)5-11(9)16-12(10)7-17/h3-5H,2,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,11,14,15,8,9,19,12,7,13,10,17,18,16,6,5,4,3,1,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35OOOO1NN2C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s6s7s9;s7;s11;s6s12;s12;s13;s3s4s5;s1s14;s2s15s17;s1s2;s3;s20;s8;s8;s9;s9;s11;s14;s15;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4382.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=000283486-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283486</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000252 0.000060 0.002219 0.000732</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.835697e-07</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">1544.3307234100</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-5.571177"
                                 y3="0.810262"
                                 z3="-0.001163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.251928"
                                 y3="-1.567901"
                                 z3="-0.000599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.864185"
                                 y3="-0.644942"
                                 z3="0.000604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.858456"
                                 y3="1.719656"
                                 z3="0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.875431"
                                 y3="0.480682"
                                 z3="0.000782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.350631"
                                 y3="-1.189499"
                                 z3="0.000361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.615744"
                                 y3="1.076081"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.000695"
                                 y3="1.683819"
                                 z3="0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.144572"
                                 y3="-0.810304"
                                 z3="0.000857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.69814"
                                 y3="-0.354702"
                                 z3="0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.639809"
                                 y3="1.677745"
                                 z3="-0.000272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.804663"
                                 y3="0.841718"
                                 z3="-0.000371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.612057"
                                 y3="-0.605878"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.134123"
                                 y3="1.393668"
                                 z3="-0.000785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.746775"
                                 y3="-1.489626"
                                 z3="-0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.238955"
                                 y3="0.619282"
                                 z3="0.000997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.192145"
                                 y3="0.5053"
                                 z3="-0.000853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.001468"
                                 y3="-0.9113"
                                 z3="-0.000521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.280843"
                                 y3="-0.496204"
                                 z3="-0.001402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.354237"
                                 y3="-0.603304"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.830057"
                                 y3="-2.053027"
                                 z3="-0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.200441"
                                 y3="2.31235"
                                 z3="-0.889429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.200032"
                                 y3="2.312686"
                                 z3="0.889955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.390257"
                                 y3="-1.418894"
                                 z3="0.89119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.390666"
                                 y3="-1.41925"
                                 z3="-0.889118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.75648"
                                 y3="2.767656"
                                 z3="-0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.29399"
                                 y3="2.475405"
                                 z3="-0.001029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.58304"
                                 y3="-2.568452"
                                 z3="0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.884301"
                                 y3="-0.576732"
                                 z3="0.918528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.883171"
                                 y3="-0.577016"
                                 z3="-0.922061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.691447"
                                 y3="-0.048635"
                                 z3="-0.894478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.692197"
                                 y3="-0.048775"
                                 z3="0.894209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.935027"
                                 y3="-2.083955"
                                 z3="-0.000828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.467464"
                                 y3="-2.586926"
                                 z3="0.894749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.466698"
                                 y3="-2.586787"
                                 z3="-0.895226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O4/c1-2-19-15(18)17-6-10-3-9-4-13-14(21-8-20-13)5-11(9)16-12(10)7-17/h3-5H,2,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,11,14,15,8,9,19,12,7,13,10,17,18,16,6,5,4,3,1,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35OOOO1NN2C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s6s7s9;s7;s11;s6s12;s12;s13;s3s4s5;s1s14;s2s15s17;s1s2;s3;s20;s8;s8;s9;s9;s11;s14;s15;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.399496 0.000000 10.536337 10.158130 0.000000 10.469205 10.631458 2.364605 0.000000 8.453036 8.381567 2.285207 2.338257 0.000000 5.590451 4.915883 5.243172 5.966387 3.632765 0.000000 6.192629 6.435854 4.583794 4.291246 2.336811 2.463074 0.000000 7.622096 7.948221 3.690895 2.857986 1.487515 3.712774 1.512427 0.000000 7.884099 7.435198 2.724636 3.710238 1.483509 2.523852 2.428119 2.498269 0.000000 6.376635 6.072492 4.176143 4.648784 2.332051 1.340450 1.433154 2.419136 1.516489 0.000000 5.007087 5.639668 5.974013 5.498425 3.713472 2.881790 1.392269 2.640511 3.734055 2.433300 0.000000 3.766645 4.205936 6.832547 6.720709 4.693999 2.498010 2.431727 3.897420 4.280845 2.774066 1.433815 0.000000 4.204769 3.764857 6.476360 6.875729 4.617160 1.389895 2.791430 4.277229 3.762187 2.323811 2.481975 1.460353 0.000000 2.505912 3.640878 8.254021 7.999224 6.078510 3.797444 3.763292 5.143009 5.720325 4.212249 2.510439 1.439484 2.512940 0.000000 3.642353 2.506376 7.657689 8.254637 5.957459 2.414867 4.229585 5.710449 4.938295 3.627050 3.804148 2.514506 1.438261 2.909196 0.000000 9.811991 9.739642 1.410381 1.262777 1.370550 4.933152 3.651893 2.478517 2.535775 3.672331 4.992262 6.047710 5.977906 7.413633 7.297117 0.000000 1.412350 2.328369 9.129084 9.131705 7.067619 4.198759 4.841651 6.303981 6.471847 4.965329 3.740818 2.411068 2.809194 1.381524 2.463498 8.431871 0.000000 2.329756 1.412365 8.869653 9.242304 7.016363 3.661421 5.026761 6.539159 6.146870 4.732454 4.243101 2.810520 2.408852 2.462756 1.381563 8.381364 1.429375 0.000000 1.486768 1.485665 11.146021 11.357553 9.208239 5.970601 7.073542 8.563666 8.431268 6.980418 6.045438 4.671854 4.670074 3.670622 3.671039 10.578774 2.316392 2.316863 0.000000 12.008900 11.646180 1.490634 2.762880 3.643778 6.730444 5.979184 4.917749 4.214751 5.661558 7.356620 8.285876 7.966294 9.696230 9.144068 2.443181 10.604489 10.360284 12.635534 0.000000 12.727491 12.091721 2.418131 4.256800 4.696674 7.232424 6.957658 6.106288 4.847487 6.362760 8.349704 9.107027 8.565251 10.543462 9.593390 3.722237 11.315210 10.891532 13.203007 1.525812 0.000000 7.965132 8.448915 4.078390 2.864953 2.145482 4.422967 2.197942 1.107533 3.247568 3.187778 3.043081 4.358215 4.882849 5.485548 6.302448 2.795510 6.702250 7.045974 8.978237 5.152289 6.424976 0.000000 7.965115 8.448890 4.078752 2.865376 2.145468 4.422958 2.197940 1.107535 3.247559 3.187772 3.043082 4.358212 4.882840 5.485547 6.302436 2.795545 6.702247 7.045966 8.978286 5.152912 6.425670 1.779384 0.000000 8.315640 7.695485 2.740888 4.090987 2.153279 2.891136 3.188695 3.251493 1.106090 2.188427 4.423254 4.847948 4.180167 6.262978 5.214262 2.892108 6.915655 6.473558 8.765618 4.143985 4.572614 4.138697 3.736426 0.000000 8.315656 7.695506 2.740338 4.090696 2.153291 2.891136 3.188698 3.251498 1.106089 2.188426 4.423257 4.847951 4.180171 6.262981 5.214267 2.892074 6.915657 6.473561 8.765565 4.143203 4.571627 3.736445 4.138694 1.780308 0.000000 5.197374 6.245487 6.575538 5.711901 4.291973 3.977913 2.178170 2.962553 4.606289 3.444567 1.096138 2.192698 3.480337 2.746093 4.699545 5.437820 4.113642 4.905575 6.416492 7.869286 8.988578 3.121034 3.121041 5.312654 5.312657 0.000000 2.821043 4.492421 8.734551 8.187401 6.483878 4.700520 4.152605 5.353531 6.354042 4.893527 2.771451 2.210662 3.510442 1.093486 4.002614 7.758251 2.165178 3.459812 4.213283 10.127524 11.090673 5.568179 5.568178 6.947826 6.947831 2.554284 0.000000 4.510507 2.850275 7.691622 8.588582 6.252369 2.623959 4.849210 6.252394 5.043947 3.958135 4.669725 3.497875 2.189636 4.000261 1.091180 7.530024 3.469463 2.181305 4.238863 9.150777 9.427198 6.891681 6.891664 5.181613 5.181623 5.640068 5.093716 0.000000 2.119877 2.119399 11.784488 12.000370 9.859653 6.626263 7.734721 9.213920 9.078393 7.641048 6.702279 5.353419 5.351744 4.334910 4.335482 11.224934 3.043642 3.044226 1.103140 13.270394 13.824160 9.702991 9.532820 9.312755 9.486961 7.041290 4.801193 4.828168 0.000000 2.119887 2.119410 11.783730 11.999636 9.859040 6.625713 7.734139 9.213320 9.077794 7.640464 6.701732 5.352902 5.351225 4.334479 4.335045 11.224297 3.043296 3.043878 1.103151 13.269506 13.823197 9.532130 9.702492 9.486470 9.312062 7.040769 4.800812 4.827776 1.840589 0.000000 12.325083 12.072754 2.120292 2.699508 3.955205 7.189796 6.243355 5.079886 4.696364 6.067477 7.584676 8.589298 8.370109 9.970995 9.589389 2.694941 10.934257 10.764840 13.010696 1.105167 2.199150 5.073796 5.378926 4.854529 4.513904 8.012633 10.338181 9.652251 13.706451 13.584926 0.000000 12.325988 12.073547 2.120277 2.699818 3.955533 7.190385 6.244033 5.080461 4.696690 6.068043 7.585465 8.590104 8.370823 9.971871 9.590102 2.694907 10.935129 10.765638 13.011613 1.105167 2.199153 5.378861 5.075043 4.514856 4.854032 8.013464 10.339094 9.652882 13.586781 13.706513 1.788687 0.000000 13.812822 13.197049 3.391288 4.892111 5.672467 8.333798 7.972310 7.029397 5.928875 7.440622 9.363664 10.169618 9.660824 11.602583 10.698323 4.579131 12.400506 11.993958 14.304262 2.165924 1.105403 7.280287 7.281079 5.655305 5.654275 9.953915 12.119348 10.529220 14.924122 14.923087 2.547082 2.547092 0.000000 12.540830 11.797636 2.672321 4.683544 4.807504 7.017061 6.961364 6.244299 4.758448 6.250418 8.336775 8.999162 8.366831 10.432525 9.322395 4.005598 11.135135 10.639914 12.949654 2.179040 1.103508 6.737483 6.497476 4.241218 4.600645 9.036504 11.032479 9.094629 13.502262 13.622775 3.113587 2.548081 1.791307 0.000000 12.539925 11.796808 2.672325 4.683361 4.807223 7.016442 6.960742 6.243820 4.758112 6.249854 8.336043 8.998379 8.366101 10.431673 9.321645 4.005613 11.134264 10.639091 12.948717 2.179040 1.103507 6.496347 6.737666 4.601372 4.239955 9.035755 11.031609 9.093943 13.622746 13.500330 2.548083 3.113588 1.791306 1.789975 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14N2O4</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="5.729996"
                                 y3="0.782707"
                                 z3="0.001065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.389259"
                                 y3="-1.592473"
                                 z3="0.000501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.718096"
                                 y3="-0.578089"
                                 z3="-0.000702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.690989"
                                 y3="1.78636"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.719246"
                                 y3="0.529508"
                                 z3="-0.00088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.491583"
                                 y3="-1.169772"
                                 z3="-0.000459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.454269"
                                 y3="1.104452"
                                 z3="-0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.833668"
                                 y3="1.724687"
                                 z3="-0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.000089"
                                 y3="-0.768033"
                                 z3="-0.000955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.549597"
                                 y3="-0.325527"
                                 z3="-0.000531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.806673"
                                 y3="1.69474"
                                 z3="0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.96392"
                                 y3="0.848215"
                                 z3="0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.758234"
                                 y3="-0.59758"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.298316"
                                 y3="1.388123"
                                 z3="0.000687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.884916"
                                 y3="-1.491551"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.081462"
                                 y3="0.68043"
                                 z3="-0.001095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.348263"
                                 y3="0.490225"
                                 z3="0.000755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.144786"
                                 y3="-0.924593"
                                 z3="0.000423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.427821"
                                 y3="-0.530122"
                                 z3="0.001304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.207711"
                                 y3="-0.522981"
                                 z3="-0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.696619"
                                 y3="-1.968343"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.027724"
                                 y3="2.354998"
                                 z3="0.889331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.027312"
                                 y3="2.355331"
                                 z3="-0.890053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.251267"
                                 y3="-1.374377"
                                 z3="-0.891288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.251679"
                                 y3="-1.374729"
                                 z3="0.88902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.933193"
                                 y3="2.783551"
                                 z3="0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.467957"
                                 y3="2.46837"
                                 z3="0.000931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.711433"
                                 y3="-2.568853"
                                 z3="-0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.030526"
                                 y3="-0.616103"
                                 z3="-0.918626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.029394"
                                 y3="-0.616377"
                                 z3="0.921963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.539892"
                                 y3="0.034714"
                                 z3="0.89438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.540643"
                                 y3="0.034581"
                                 z3="-0.894307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.801823"
                                 y3="-1.989279"
                                 z3="0.00073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.338868"
                                 y3="-2.505498"
                                 z3="-0.894847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.3381"
                                 y3="-2.505366"
                                 z3="0.895128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O4/c1-2-19-15(18)17-6-10-3-9-4-13-14(21-8-20-13)5-11(9)16-12(10)7-17/h3-5H,2,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,11,14,15,8,9,19,12,7,13,10,17,18,16,6,5,4,3,1,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35OOOO1NN2C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s6s7s9;s7;s11;s6s12;s12;s13;s3s4s5;s1s14;s2s15s17;s1s2;s3;s20;s8;s8;s9;s9;s11;s14;s15;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2081824 0.1069793 0.0985889</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= 11935 NPrTT= 61908 LenC2= 9582 LenP2D= 30844.</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= 238 RedAO= T EigKep= 3.27D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35.</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">-988.852322987867</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.772648263060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079674724807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.048286309079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275638046019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.996673221602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051613087477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.115796133728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119122912126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152017143096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036221009367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152664253951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000647110855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152944034735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279780784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152969026899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024992165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152931003484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038023416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152928422457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002581027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152931715363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003292906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152931695912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152931734966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152931739448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152931739630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152931739670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.152931739677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-989.152931740</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.846420061139e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.398103405153e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.879977743889e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=411477101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191800 IEndB=      191800 NGot=   939524096 MDV=   534872836</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872836 LenY=   534815751</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523504 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=411295901.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 8.29D+02 1.76D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.18D+02 3.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.60D+00 1.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.90D-03 7.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.07D-07 7.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.72D-11 5.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.20D-15 5.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 529 with 108 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 204.66 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">345.294 -10.921 175.332 0.039 0.009 93.366</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">595.862 -36.561 382.695 0.078 0.041 148.096</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">PT2579.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T08:46:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.82718 -18.82647 -18.79047 -18.73423 -14.03483 -14.00571 -10.03163 -10.03161 -9.98809 -9.98755 -9.95646 -9.95234 -9.94968 -9.94883 -9.94298 -9.93941 -9.93159 -9.93121 -9.92818 -9.92149 -9.89071 -1.04555 -0.99564 -0.96266 -0.91441 -0.88833 -0.86387 -0.79575 -0.75570 -0.72347 -0.70360 -0.69167 -0.67565 -0.65922 -0.61954 -0.58202 -0.57818 -0.56385 -0.55577 -0.51963 -0.50939 -0.48875 -0.47600 -0.47585 -0.45632 -0.44775 -0.43854 -0.42479 -0.42179 -0.41434 -0.40837 -0.39217 -0.38544 -0.38089 -0.38000 -0.37376 -0.36341 -0.35731 -0.34807 -0.34730 -0.34079 -0.34049 -0.33318 -0.33162 -0.33050 -0.31256 -0.29569 -0.28244 -0.26618 -0.23973 -0.21767 -0.21440 -0.21382 -0.20796 -0.19946</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.08850 -0.05067 -0.03406 0.00223 0.01287 0.03834 0.03834 0.05091 0.06128 0.07344 0.08612 0.09165 0.09632 0.10617 0.11010 0.11649 0.11918 0.12447 0.13130 0.14631 0.15409 0.15813 0.16662 0.16793 0.17081 0.17886 0.18027 0.19008 0.19435 0.19948 0.20304 0.20498 0.20764 0.21938 0.21956 0.22401 0.23304 0.23612 0.24996 0.25732 0.25735 0.26351 0.26972 0.27533 0.27737 0.28611 0.28781 0.30363 0.30485 0.31390 0.31621 0.32467 0.32559 0.34021 0.34250 0.35155 0.35319 0.36125 0.36761 0.37083 0.37902 0.38367 0.38882 0.40669 0.40677 0.41013 0.41281 0.41802 0.43331 0.43746 0.44256 0.45923 0.46767 0.47262 0.49543 0.50408 0.51292 0.52549 0.52747 0.52909 0.54155 0.55915 0.57431 0.61980 0.62343 0.64350 0.66463 0.67246 0.68038 0.68476 0.68578 0.72945 0.74200 0.74255 0.77336 0.77646 0.78359 0.79402 0.80061 0.80218 0.81994 0.82919 0.83849 0.86583 0.87210 0.87797 0.90954 0.91705 0.93823 0.94935 0.97005 0.97506 0.98910 1.00582 1.01019 1.02289 1.04861 1.06275 1.06541 1.06607 1.08030 1.08519 1.08625 1.09397 1.12376 1.12767 1.13446 1.18368 1.21344 1.26272 1.28674 1.32670 1.33259 1.34677 1.38945 1.47466 1.50024 1.50201 1.67608 1.74710 1.75040 1.76203 22.27727 22.37923 22.42771 22.45051 22.50070 22.52067 22.54959 22.58573 22.60539 22.62294 22.63808 22.67314 22.70702 22.74801 22.76890 31.50383 31.55974 41.51727 41.52540 41.53364 41.56692</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.259286 -0.255817 -0.308037 -0.303581 -0.180542 0.027641 0.287310 -0.473091 -0.406967 -0.181651 -0.452582 0.514505 -0.037515 -0.538495 -0.476774 0.303368 0.180198 0.211292 -0.202977 -0.210906 -0.675149 0.255418 0.255405 0.257813 0.257825 0.259364 0.260877 0.290117 0.243214 0.243198 0.224588 0.224578 0.210187 0.228238 0.228236</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.259286 -0.255817 -0.308037 -0.303581 -0.180542 0.027641 0.287310 0.037732 0.108671 -0.181651 -0.193218 0.514505 -0.037515 -0.277618 -0.186658 0.303368 0.180198 0.211292 0.283435 0.238260 -0.008489</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">1.10917308e+00 -4.54526660e-02 6.73335486e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.45294166e+02 -1.09210381e+01 1.75332371e+02 3.87439553e-02 8.55660513e-03 9.33661123e+01</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">-26.9796 -11.6834 -3.6961 -0.0009 0.0004 0.0007 3.5349 19.6732 27.2845</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">-26.4211 19.4733 26.9725 62.3353 72.0091 84.6545 116.6239 139.3148 157.7678 204.2708 206.3270 232.6383 238.1776 242.7130 246.8113 323.2579 329.4403 352.3158 354.2884 402.7837 416.5617 448.4934 480.7465 547.3729 589.0081 605.3503 627.9700 683.6032 690.9234 697.8895 699.8314 727.8588 745.0899 765.0675 778.2245 780.3222 800.5128 816.0009 849.7288 853.1563 857.0014 870.4431 881.9061 913.2252 975.7212 991.3815 1016.0736 1017.0562 1033.6155 1059.8143 1065.3394 1111.4798 1120.1018 1121.9907 1137.9466 1154.4443 1158.2829 1171.5613 1174.7740 1213.9613 1222.0721 1243.1616 1247.4362 1272.0048 1285.9973 1314.9228 1337.9661 1363.8551 1377.4292 1389.8508 1401.2400 1408.6031 1450.0977 1461.9425 1461.9617 1475.4983 1477.5129 1483.5119 1484.8063 1490.4810 1494.3430 1606.0259 1627.8318 1641.8261 1646.4891 2974.1642 2991.3543 2994.3099 3007.7595 3014.9078 3020.0459 3037.2065 3065.3629 3091.1969 3099.6535 3105.6524 3131.3580 3166.4530 3196.7031</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">2.2402 4.0989 2.5689 4.4153 5.0305 6.1944 3.0453 4.9875 5.6050 3.8041 3.9913 3.3061 7.6019 5.5457 1.2736 4.1352 6.3284 3.9183 5.1532 3.5385 5.9438 5.9865 3.8049 5.1211 7.0879 6.8325 4.2714 9.7386 5.4331 10.6828 8.2717 6.2193 7.5166 6.2409 4.9613 3.0778 1.0951 4.6649 1.3743 4.1019 8.5199 2.9857 1.5665 1.4970 5.4254 1.6463 1.8857 2.4629 5.1663 6.1890 1.4545 2.2093 1.0369 3.6781 1.4541 2.2369 1.0986 1.0725 3.3319 1.6429 2.8649 2.3226 1.1348 9.1089 1.8213 1.7266 1.7573 1.2842 2.9374 1.8717 1.7148 5.0549 5.6460 5.2175 1.0408 1.1074 1.0805 1.3172 1.1855 1.1129 2.5364 9.8629 8.0305 8.8688 10.8183 1.0584 1.0588 1.0358 1.0580 1.1039 1.0535 1.1043 1.1067 1.0985 1.1188 1.1025 1.0929 1.0932 1.0940</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0009 0.0009 0.0011 0.0101 0.0154 0.0262 0.0244 0.0570 0.0822 0.0935 0.1001 0.1054 0.2541 0.1925 0.0457 0.2546 0.4047 0.2866 0.3811 0.3382 0.6077 0.7095 0.5181 0.9040 1.4488 1.4752 0.9924 2.6814 1.5281 3.0656 2.3869 1.9413 2.4586 2.1523 1.7703 1.1042 0.4135 1.8301 0.5847 1.7591 3.6868 1.3328 0.7178 0.7356 3.0432 0.9533 1.1470 1.5010 3.2520 4.0957 0.9726 1.6081 0.7665 2.7281 1.1094 1.7565 0.8684 0.8673 2.7092 1.4265 2.5209 2.1149 1.0404 8.6834 1.7746 1.7590 1.8535 1.4074 3.2836 2.1303 1.9838 5.9093 6.9950 6.5701 1.3107 1.4205 1.3898 1.7080 1.5398 1.4566 3.3371 14.9886 12.5376 14.0854 17.2794 5.5159 5.5819 5.4715 5.6392 5.9121 5.6612 6.0020 6.1272 6.1845 6.3334 6.2655 6.3142 6.4583 6.5867</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">15.6033 0.0004 0.1070 0.5851 2.4409 0.0109 9.3014 0.0355 0.8253 0.1137 1.5093 9.9837 0.1939 13.0166 0.3275 1.2440 4.0480 6.1697 1.4505 2.0073 13.6430 0.5004 3.3801 12.0134 4.2752 0.1322 0.1414 0.1555 0.0661 20.8783 4.1245 4.5831 1.8484 3.2715 7.2449 0.7000 3.1079 8.9311 10.4995 1.8474 34.9664 39.2246 21.5839 46.8161 171.9390 2.9681 0.6914 4.4529 6.0568 413.8339 4.3230 3.3854 0.0004 2.7951 4.6837 57.5988 0.8531 0.1451 78.1370 13.4839 3.5720 50.4729 0.0193 418.4958 86.6025 12.5898 132.2679 0.2256 4.7794 222.9661 57.3055 15.2880 148.5385 89.4272 12.1729 46.8120 2.5345 74.1155 20.6224 15.7097 19.7119 1.5884 89.3674 85.9275 356.0988 29.7066 12.3051 24.1332 32.9052 13.5751 140.6173 14.7561 9.8075 37.2260 27.3206 48.2244 8.6958 4.6473 2.4589</array>
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