<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000038376</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.1069"
                        y3="-2.2926"
                        z3="0.3262"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1304"
                        y3="2.3039"
                        z3="-0.3217"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.5996"
                        y3="-1.1178"
                        z3="-0.4719"/>
                  <atom elementType="O" id="a4" x3="5.7823" y3="0.9691" z3="0.4101"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.6089"
                        y3="0.0084"
                        z3="0.0032"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7904"
                        y3="-0.6649"
                        z3="0.0738"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7972"
                        y3="0.6583"
                        z3="-0.0747"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.0054"
                        y3="-1.5110"
                        z3="0.1876"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.0209"
                        y3="1.4912"
                        z3="-0.1931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.2582"
                        y3="-0.6518"
                        z3="0.4263"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.2636"
                        y3="0.6185"
                        z3="-0.4361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3965"
                        y3="-1.1219"
                        z3="0.1414"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4082"
                        y3="1.1303"
                        z3="-0.1375"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.8235"
                        y3="0.0161"
                        z3="0.0053"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.5185"
                        y3="1.1324"
                        z3="0.4774"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.5325"
                        y3="-1.0928"
                        z3="-0.4635"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.9133"
                        y3="1.1400"
                        z3="0.4804"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9273"
                        y3="-1.0852"
                        z3="-0.4604"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6177"
                        y3="0.0312"
                        z3="0.0116"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.0721"
                        y3="0.0384"
                        z3="0.0157"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.1266"
                        y3="-2.0848"
                        z3="-0.7387"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9007"
                        y3="-2.2304"
                        z3="1.0073"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.1516"
                        y3="2.0638"
                        z3="0.7327"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.9211"
                        y3="2.2115"
                        z3="-1.0126"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.1550"
                        y3="-1.2472"
                        z3="0.2205"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.3048"
                        y3="-0.3640"
                        z3="1.4846"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.1675"
                        y3="1.2042"
                        z3="-0.2333"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.3034"
                        y3="0.3302"
                        z3="-1.4946"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.0037"
                        y3="2.0013"
                        z3="0.8760"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.0283"
                        y3="-1.9671"
                        z3="-0.8639"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.4328"
                        y3="2.0168"
                        z3="0.8581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.4362"
                        y3="-1.9668"
                        z3="-0.8399"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.5805"
                        y3="-1.1031"
                        z3="-0.4645"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C 15 H 13 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16479999999984</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/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,19H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,17,18,15,16,19,14,6,7,12,13,20,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:33O1O1OO1NC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s5s6;s2s5s7;s5;s14;s14;s15;s16;s17s18;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s3;/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-3084.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=000038376.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000038376</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 13 20 33 20 12 13 14 7 8 12 9 13 10 21 22 11 23 24 11 25 26 27 28 15 16 17 29 18 30 19 31 19 32 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2201 1.22 1.3612 0.981 1.2354 1.3846 1.3847 1.4324 1.3315 1.4849 1.4685 1.485 1.4683 1.5378 1.0963 1.0956 1.5378 1.0964 1.0956 1.5354 1.0959 1.0977 1.096 1.0978 1.3972 1.3972 1.3948 1.0858 1.3948 1.0858 1.3948 1.0869 1.3949 1.0864 1.4544</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">20 12 12 13 7 7 8 6 6 9 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 11 11 25 9 9 9 10 10 27 1 1 5 2 2 5 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">33 13 14 14 8 12 12 9 13 13 10 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 5 6 6 5 7 7 15 16 16 17 29 29 18 30 30 19 31 31 19 32 32 18 20 20 4 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">111.8419 110.0729 124.9653 124.9618 124.7915 108.6174 126.5709 124.7833 108.6254 126.5706 111.108 108.8999 110.6876 109.4823 109.1832 107.3991 111.1128 108.895 110.6905 109.4797 109.1779 107.404 112.2064 109.5091 109.3127 109.9453 108.932 106.7823 112.2043 109.5085 109.3106 109.944 108.9312 106.7897 131.5618 122.0665 106.3383 131.552 122.0781 106.3354 120.1472 120.1778 119.675 120.1664 121.8429 117.9679 120.157 121.8145 118.0058 119.9977 118.8885 121.1126 120.003 117.5958 122.4002 120.0009 120.0091 119.99 122.1071 112.4769 125.416</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">33 33 13 13 14 14 12 12 14 14 12 12 13 13 8 8 12 12 7 7 7 12 12 12 7 7 8 8 6 6 6 13 13 13 6 6 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 5 5 16 16 5 5 15 15 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">20 20 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">4 19 1 6 1 6 2 7 2 7 15 16 15 16 9 13 9 13 10 21 22 10 21 22 1 5 1 5 11 23 24 11 23 24 2 5 2 5 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 20 18 20 17 20 17 20 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-0.0262 -179.9722 -177.558 0.3189 2.4489 -179.6742 -177.5391 0.3008 2.454 -179.7061 -149.9961 29.9469 30.0117 -150.0452 -2.0436 179.5223 179.5037 1.0696 -12.636 108.0306 -134.1207 165.5382 -73.7953 44.0534 177.2406 -0.8849 -1.1772 -179.3027 -12.6192 108.044 -134.1025 165.5331 -73.8037 44.0498 177.2183 -0.874 -1.1803 -179.2726 41.4192 163.7988 -79.5378 -78.9032 43.4764 160.1398 163.7798 -73.8406 42.8228 41.4016 163.7777 -79.5515 -78.9161 43.46 160.1309 163.7655 -73.8585 42.8124 -57.5787 -179.7072 63.5928 -179.7104 58.1611 -58.5389 63.5974 -58.5311 -175.2311 179.9601 1.732 0.0168 -178.2113 -179.9557 1.81 -0.0124 -178.2467 -0.015 -179.6183 178.2808 -1.3225 0.0062 -179.6274 178.3068 -1.3268 0.0087 -179.9464 179.603 -0.3521 -0.0044 179.9508 179.611 -0.4338 179.9417 -0.0022 -0.0135 -179.9573</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 55737 LenC2= 9102 LenP2D= 29696.</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= 226 RedAO= T EigKep= 5.62D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 198</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="93">0.00537 0.00579 0.01238 0.01317 0.01369 0.01402 0.01493 0.01525 0.01579 0.01627 0.01794 0.01854 0.01921 0.02130 0.02144 0.02149 0.02154 0.02157 0.02157 0.02177 0.02205 0.02493 0.02938 0.03635 0.04144 0.04380 0.04840 0.05239 0.05786 0.05919 0.07527 0.08161 0.08163 0.09013 0.09181 0.09198 0.11131 0.12204 0.13481 0.15995 0.16000 0.16001 0.16344 0.18614 0.19597 0.21764 0.22002 0.23042 0.24216 0.24351 0.24877 0.24999 0.24999 0.25000 0.25000 0.25003 0.25341 0.27261 0.28076 0.28085 0.28243 0.29749 0.33079 0.33569 0.33932 0.33992 0.34005 0.34020 0.34088 0.34131 0.34155 0.34171 0.34176 0.35170 0.35251 0.35306 0.35399 0.37821 0.39675 0.42042 0.42315 0.42790 0.46163 0.46197 0.46486 0.47043 0.47414 0.50818 0.51419 0.54440 0.87479 0.92730 0.95366</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.84440642D-06.</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">0.00112308 0.00000229 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000143 0.00000076 0.00000076</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.37085 2.37061 2.65737 1.87991 2.37386 2.73123 2.73158 2.70826 2.58026 2.83661 2.83248 2.83656 2.83248 2.93521 2.09673 2.09116 2.93515 2.09672 2.09116 2.93230 2.08850 2.09363 2.08850 2.09364 2.68680 2.68567 2.65428 2.06186 2.65640 2.06194 2.68083 2.06866 2.67978 2.06587 2.80434 1.89414 1.89378 2.19474 2.19466 2.18065 1.90410 2.19836 2.18076 1.90409 2.19825 1.91504 1.90865 1.92379 1.92970 1.94459 1.84078 1.91504 1.90856 1.92381 1.92972 1.94469 1.84071 1.95362 1.91361 1.90444 1.91923 1.90360 1.86723 1.95357 1.91360 1.90447 1.91924 1.90363 1.86722 2.20068 2.22105 1.86145 2.20072 2.22109 1.86136 2.09496 2.09494 2.09328 2.08943 2.09640 2.09723 2.09182 2.09529 2.09594 2.10539 2.10634 2.07144 2.10254 2.09976 2.08088 2.08388 2.06573 2.13358 2.11665 1.96719 2.19934 0.00032 3.14135 -3.13644 0.00001 0.00477 3.14121 -3.13491 0.00086 0.00707 -3.14035 -2.63391 0.50725 0.50723 -2.63480 -0.02407 3.13037 3.13027 0.00151 -0.23936 1.87999 -2.38712 2.88736 -1.27647 0.73960 3.13540 -0.00097 0.00671 -3.12966 -0.23937 1.87995 -2.38728 2.88723 -1.27663 0.73932 3.13418 -0.00150 0.00559 -3.13009 0.76201 2.89676 -1.34666 -1.34465 0.79010 2.82986 2.89746 -1.25098 0.78878 0.76200 2.89672 -1.34670 -1.34457 0.79015 2.82991 2.89754 -1.25093 0.78884 -1.07125 3.08044 1.03794 3.08040 0.94890 -1.09360 1.03791 -1.09358 -3.13608 -3.13843 -0.01379 0.00360 3.12824 -3.13698 -0.01276 0.00418 3.12840 -0.00766 3.14081 -3.13229 0.01619 -0.00795 3.14014 -3.13217 0.01592 0.00394 -3.13692 3.13878 -0.00208 0.00394 -3.13841 3.13910 -0.00325 3.14071 -0.00148 -0.00013 3.14086</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="189">-0.00056 -0.00056 0.00014 -0.00030 -0.00024 -0.00025 -0.00028 0.00006 -0.00005 -0.00002 0.00005 -0.00002 0.00004 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00007 0.00006 -0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00007 0.00001 0.00011 -0.00001 -0.00011 -0.00001 -0.00005 0.00000 -0.00032 -0.00017 0.00000 0.00005 -0.00005 -0.00002 -0.00008 0.00010 -0.00002 -0.00008 0.00010 0.00006 -0.00003 0.00001 -0.00007 -0.00002 0.00006 0.00006 -0.00003 0.00000 -0.00007 -0.00002 0.00006 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00016 -0.00023 0.00007 0.00012 -0.00020 0.00008 0.00001 0.00013 -0.00015 0.00009 0.00006 -0.00015 0.00006 0.00008 -0.00014 0.00001 -0.00012 0.00012 0.00001 -0.00014 0.00014 -0.00003 0.00013 -0.00010 0.00027 -0.00031 0.00004 -0.00001 0.00001 0.00021 -0.00005 0.00020 -0.00005 0.00020 -0.00005 0.00020 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00006 -0.00012 -0.00012 -0.00017 0.00003 -0.00004 0.00001 0.00009 0.00002 0.00007 -0.00012 0.00014 -0.00017 0.00009 0.00003 -0.00004 0.00001 0.00009 0.00002 0.00007 -0.00011 0.00014 -0.00016 0.00008 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="189">0.00027 0.00027 -0.00097 0.00008 0.00029 -0.00046 -0.00049 0.00082 0.00012 -0.00004 0.00088 -0.00004 0.00088 0.00035 0.00005 0.00011 0.00036 0.00005 0.00011 -0.00006 0.00018 0.00005 0.00018 0.00005 -0.00003 0.00005 0.00025 -0.00003 0.00023 -0.00006 -0.00008 0.00004 -0.00002 0.00007 0.00076 0.00086 0.00026 -0.00005 -0.00021 0.00015 -0.00020 0.00006 0.00015 -0.00020 0.00007 -0.00015 0.00010 0.00016 0.00003 -0.00003 -0.00010 -0.00015 0.00010 0.00015 0.00003 -0.00003 -0.00010 0.00017 -0.00009 -0.00010 -0.00031 0.00023 0.00010 0.00017 -0.00009 -0.00010 -0.00030 0.00023 0.00009 -0.00007 -0.00004 0.00006 -0.00013 0.00001 0.00007 -0.00007 0.00012 -0.00005 -0.00001 0.00024 -0.00024 -0.00001 0.00026 -0.00025 0.00011 -0.00016 0.00005 0.00009 -0.00015 0.00006 -0.00012 -0.00004 0.00017 0.00027 0.00026 -0.00053 0.00000 0.00018 0.00336 -0.00083 0.00332 -0.00088 0.00318 -0.00090 0.00322 -0.00086 0.00149 0.00165 0.00144 0.00160 -0.00019 -0.00163 -0.00158 -0.00302 0.00026 0.00027 0.00029 0.00188 0.00189 0.00192 -0.00181 0.00245 -0.00322 0.00104 0.00025 0.00026 0.00029 0.00193 0.00194 0.00196 -0.00166 0.00249 -0.00311 0.00103 -0.00030 -0.00064 -0.00064 -0.00035 -0.00069 -0.00068 -0.00023 -0.00057 -0.00056 -0.00029 -0.00063 -0.00063 -0.00034 -0.00068 -0.00067 -0.00022 -0.00056 -0.00055 0.00027 0.00049 0.00041 0.00049 0.00070 0.00063 0.00041 0.00063 0.00056 0.00006 -0.00025 -0.00011 -0.00042 -0.00009 -0.00043 0.00008 -0.00026 0.00006 -0.00032 0.00037 -0.00001 0.00000 -0.00036 0.00033 -0.00003 0.00002 -0.00002 0.00039 0.00035 -0.00005 -0.00001 0.00031 0.00035 -0.00018 0.00001 -0.00022 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="189">-0.00088 -0.00087 0.00120 -0.00066 -0.00060 -0.00013 -0.00012 -0.00103 -0.00023 -0.00009 -0.00095 -0.00009 -0.00096 -0.00049 -0.00017 -0.00032 -0.00049 -0.00017 -0.00033 0.00027 -0.00030 0.00001 -0.00030 0.00001 -0.00009 -0.00017 -0.00018 0.00010 -0.00008 0.00011 -0.00012 -0.00010 -0.00005 -0.00011 -0.00166 -0.00186 -0.00019 0.00008 0.00011 -0.00026 0.00007 0.00019 -0.00025 0.00006 0.00020 0.00066 -0.00068 0.00018 -0.00074 -0.00012 0.00067 0.00065 -0.00069 0.00018 -0.00074 -0.00011 0.00067 0.00000 -0.00028 0.00066 0.00020 -0.00024 -0.00035 -0.00001 -0.00028 0.00067 0.00019 -0.00024 -0.00034 0.00063 -0.00067 0.00003 0.00063 -0.00068 0.00004 0.00014 0.00015 -0.00029 0.00031 0.00015 -0.00045 0.00020 0.00019 -0.00038 -0.00019 -0.00047 0.00066 -0.00012 -0.00066 0.00077 0.00008 0.00051 -0.00059 0.00069 -0.00136 0.00068 -0.00059 0.00021 0.00274 -0.00030 0.00267 -0.00036 0.00262 -0.00013 0.00268 -0.00007 -0.00449 -0.00447 -0.00456 -0.00455 0.00002 -0.00033 -0.00040 -0.00075 0.00008 -0.00085 -0.00034 0.00056 -0.00037 0.00015 -0.00241 0.00066 -0.00283 0.00025 0.00007 -0.00086 -0.00035 0.00048 -0.00046 0.00006 -0.00223 0.00056 -0.00257 0.00021 -0.00052 -0.00046 -0.00066 0.00038 0.00043 0.00023 0.00009 0.00014 -0.00006 -0.00051 -0.00047 -0.00066 0.00039 0.00043 0.00024 0.00009 0.00013 -0.00006 0.00107 0.00129 0.00174 0.00129 0.00151 0.00196 0.00173 0.00196 0.00241 0.00041 0.00116 0.00039 0.00114 0.00034 0.00119 0.00036 0.00121 -0.00072 -0.00019 -0.00148 -0.00095 -0.00078 -0.00012 -0.00164 -0.00097 0.00030 0.00041 -0.00023 -0.00012 0.00046 0.00034 -0.00021 -0.00032 -0.00003 0.00081 0.00008 0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="189">-0.00061 -0.00060 0.00023 -0.00058 -0.00031 -0.00059 -0.00061 -0.00021 -0.00011 -0.00013 -0.00007 -0.00013 -0.00008 -0.00014 -0.00012 -0.00022 -0.00013 -0.00012 -0.00022 0.00021 -0.00013 0.00006 -0.00013 0.00006 -0.00013 -0.00012 0.00007 0.00006 0.00015 0.00005 -0.00020 -0.00006 -0.00007 -0.00004 -0.00090 -0.00100 0.00006 0.00004 -0.00010 -0.00011 -0.00013 0.00026 -0.00011 -0.00014 0.00027 0.00051 -0.00059 0.00034 -0.00071 -0.00015 0.00057 0.00051 -0.00058 0.00033 -0.00071 -0.00014 0.00058 0.00017 -0.00037 0.00056 -0.00011 -0.00001 -0.00025 0.00016 -0.00037 0.00057 -0.00011 -0.00001 -0.00025 0.00056 -0.00071 0.00009 0.00050 -0.00067 0.00011 0.00007 0.00027 -0.00035 0.00030 0.00039 -0.00068 0.00019 0.00045 -0.00063 -0.00007 -0.00063 0.00071 -0.00003 -0.00080 0.00083 -0.00005 0.00047 -0.00042 0.00096 -0.00110 0.00014 -0.00059 0.00038 0.00610 -0.00113 0.00599 -0.00124 0.00580 -0.00103 0.00591 -0.00092 -0.00300 -0.00282 -0.00313 -0.00294 -0.00018 -0.00196 -0.00198 -0.00376 0.00034 -0.00058 -0.00004 0.00245 0.00152 0.00206 -0.00423 0.00311 -0.00605 0.00128 0.00033 -0.00061 -0.00006 0.00241 0.00148 0.00202 -0.00388 0.00304 -0.00569 0.00123 -0.00082 -0.00111 -0.00130 0.00003 -0.00025 -0.00045 -0.00014 -0.00042 -0.00062 -0.00080 -0.00110 -0.00129 0.00005 -0.00024 -0.00043 -0.00013 -0.00042 -0.00061 0.00134 0.00178 0.00215 0.00177 0.00222 0.00259 0.00215 0.00259 0.00296 0.00047 0.00091 0.00028 0.00072 0.00025 0.00076 0.00044 0.00095 -0.00066 -0.00050 -0.00112 -0.00096 -0.00078 -0.00048 -0.00130 -0.00100 0.00032 0.00039 0.00016 0.00023 0.00041 0.00033 0.00010 0.00003 -0.00021 0.00081 -0.00014 0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.37024 2.37000 2.65759 1.87933 2.37355 2.73064 2.73097 2.70805 2.58015 2.83648 2.83242 2.83643 2.83239 2.93507 2.09660 2.09094 2.93502 2.09660 2.09094 2.93251 2.08837 2.09370 2.08837 2.09371 2.68668 2.68555 2.65435 2.06192 2.65655 2.06199 2.68063 2.06859 2.67971 2.06583 2.80344 1.89314 1.89384 2.19478 2.19456 2.18054 1.90397 2.19862 2.18065 1.90395 2.19852 1.91555 1.90806 1.92413 1.92899 1.94445 1.84135 1.91555 1.90798 1.92414 1.92901 1.94455 1.84129 1.95379 1.91324 1.90501 1.91912 1.90359 1.86698 1.95374 1.91323 1.90504 1.91912 1.90362 1.86697 2.20123 2.22034 1.86154 2.20122 2.22042 1.86147 2.09503 2.09522 2.09293 2.08972 2.09680 2.09655 2.09202 2.09573 2.09531 2.10532 2.10570 2.07215 2.10250 2.09895 2.08171 2.08383 2.06620 2.13316 2.11761 1.96609 2.19949 -0.00026 -3.14145 -3.13034 -0.00113 0.01076 3.13997 -3.12911 -0.00017 0.01298 -3.14127 -2.63692 0.50443 0.50410 -2.63774 -0.02424 3.12840 3.12829 -0.00225 -0.23901 1.87941 -2.38716 2.88981 -1.27495 0.74166 3.13117 0.00214 0.00066 -3.12838 -0.23905 1.87935 -2.38734 2.88964 -1.27515 0.74135 3.13030 0.00154 -0.00009 -3.12886 0.76119 2.89565 -1.34796 -1.34461 0.78985 2.82942 2.89732 -1.25141 0.78816 0.76120 2.89562 -1.34799 -1.34452 0.78991 2.82948 2.89741 -1.25135 0.78823 -1.06991 3.08222 1.04009 3.08217 0.95112 -1.09101 1.04006 -1.09099 -3.13312 -3.13796 -0.01288 0.00388 3.12896 -3.13673 -0.01200 0.00462 3.12935 -0.00833 3.14031 -3.13340 0.01523 -0.00874 3.13966 -3.13347 0.01492 0.00426 -3.13653 3.13894 -0.00185 0.00435 -3.13808 3.13921 -0.00322 3.14049 -0.00067 -0.00027 -3.14143</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">0.000561 0.000106 0.005588 0.001124</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">-8.239459e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 13 20 33 20 12 13 14 7 8 12 9 13 10 21 22 11 23 24 11 25 26 27 28 15 16 17 29 18 30 19 31 19 32 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2546 1.2545 1.4062 0.9948 1.2562 1.4453 1.4455 1.4332 1.3654 1.5011 1.4989 1.501 1.4989 1.5532 1.1095 1.1066 1.5532 1.1095 1.1066 1.5517 1.1052 1.1079 1.1052 1.1079 1.4218 1.4212 1.4046 1.0911 1.4057 1.0911 1.4186 1.0947 1.4181 1.0932 1.484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0006|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">20 12 12 13 7 7 8 6 6 9 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 11 11 25 9 9 9 10 10 27 1 1 5 2 2 5 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">33 13 14 14 8 12 12 9 13 13 10 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 5 6 6 5 7 7 15 16 16 17 29 29 18 30 30 19 31 31 19 32 32 18 20 20 4 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">108.5262 108.5056 125.7495 125.7449 124.9421 109.0968 125.9567 124.9483 109.0965 125.9507 109.7236 109.3575 110.2249 110.5638 111.417 105.4687 109.724 109.3526 110.2261 110.565 111.4227 105.4649 111.9342 109.6416 109.1166 109.9637 109.0681 106.9845 111.9315 109.6412 109.1181 109.9642 109.0699 106.9839 126.0895 127.2568 106.653 126.0919 127.2591 106.6481 120.0325 120.0315 119.9361 119.7153 120.1151 120.1625 119.8527 120.0511 120.0887 120.63 120.6841 118.6847 120.4664 120.3071 119.2254 119.3973 118.3575 122.2451 121.2751 112.7118 126.0131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0002|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0</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">33 33 13 13 14 14 12 12 14 14 12 12 13 13 8 8 12 12 7 7 7 12 12 12 7 7 8 8 6 6 6 13 13 13 6 6 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 5 5 16 16 5 5 15 15 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">20 20 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">4 19 1 6 1 6 2 7 2 7 15 16 15 16 9 13 9 13 10 21 22 10 21 22 1 5 1 5 11 23 24 11 23 24 2 5 2 5 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 20 18 20 17 20 17 20 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">0.0186 -180.0138 -179.7048 0.0005 0.2731 179.9783 -179.6171 0.0493 0.405 -179.9285 -150.912 29.0631 29.0621 -150.9628 -1.3789 179.3567 179.351 0.0867 -13.7142 107.7157 -136.7721 165.4336 -73.1365 42.3757 179.6451 -0.0556 0.3843 -179.3164 -13.7151 107.7135 -136.7811 165.4262 -73.1452 42.3601 179.5755 -0.0858 0.3204 -179.341 43.6601 165.972 -77.1581 -77.0425 45.2694 162.1393 166.012 -71.6761 45.1938 43.6594 165.9698 -77.1603 -77.0382 45.2723 162.1421 166.0168 -71.6728 45.1971 -61.3782 176.4959 59.4695 176.4939 54.3681 -62.6584 59.4681 -62.6577 -179.6842 -179.8185 -0.7902 0.2064 179.2347 -179.7357 -0.7309 0.2394 179.2442 -0.4391 179.9553 -179.4669 0.9275 -0.4556 179.9168 -179.4601 0.9123 0.2256 -179.7325 179.839 -0.1192 0.2258 -179.8177 179.8574 -0.1861 179.9492 -0.085 -0.0077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =    0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.1069"
                                 y3="-2.2926"
                                 z3="0.3262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.1304"
                                 y3="2.3039"
                                 z3="-0.3217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.5996"
                                 y3="-1.1178"
                                 z3="-0.4719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.7823" y3="0.9691" z3="0.4101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.6089"
                                 y3="0.0084"
                                 z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.7904"
                                 y3="-0.6649"
                                 z3="0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.7972"
                                 y3="0.6583"
                                 z3="-0.0747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.0054"
                                 y3="-1.5110"
                                 z3="0.1876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.0209"
                                 y3="1.4912"
                                 z3="-0.1931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.2582"
                                 y3="-0.6518"
                                 z3="0.4263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.2636"
                                 y3="0.6185"
                                 z3="-0.4361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3965"
                                 y3="-1.1219"
                                 z3="0.1414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.4082"
                                 y3="1.1303"
                                 z3="-0.1375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.8235"
                                 y3="0.0161"
                                 z3="0.0053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.5185"
                                 y3="1.1324"
                                 z3="0.4774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.5325"
                                 y3="-1.0928"
                                 z3="-0.4635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.9133"
                                 y3="1.1400"
                                 z3="0.4804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.9273"
                                 y3="-1.0852"
                                 z3="-0.4604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.6177"
                                 y3="0.0312"
                                 z3="0.0116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.0721"
                                 y3="0.0384"
                                 z3="0.0157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.1266"
                                 y3="-2.0848"
                                 z3="-0.7387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.9007"
                                 y3="-2.2304"
                                 z3="1.0073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.1516"
                                 y3="2.0638"
                                 z3="0.7327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.9211"
                                 y3="2.2115"
                                 z3="-1.0126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.1550"
                                 y3="-1.2472"
                                 z3="0.2205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.3048"
                                 y3="-0.3640"
                                 z3="1.4846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.1675"
                                 y3="1.2042"
                                 z3="-0.2333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.3034"
                                 y3="0.3302"
                                 z3="-1.4946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.0037"
                                 y3="2.0013"
                                 z3="0.8760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.0283"
                                 y3="-1.9671"
                                 z3="-0.8639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.4328"
                                 y3="2.0168"
                                 z3="0.8581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.4362"
                                 y3="-1.9668"
                                 z3="-0.8399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.5805"
                                 y3="-1.1031"
                                 z3="-0.4645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16479999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,19H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,17,18,15,16,19,14,6,7,12,13,20,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:33O1O1OO1NC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s5s6;s2s5s7;s5;s14;s14;s15;s16;s17s18;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.641997 0.000000 6.855236 7.551390 0.000000 7.622782 7.078322 2.272984 0.000000 2.376328 2.376309 6.327679 6.475797 0.000000 2.355268 3.424295 8.419917 8.733512 2.284132 0.000000 3.424273 2.355256 8.591772 8.598805 2.284096 1.331524 0.000000 3.005231 4.804006 9.635641 10.099479 3.725425 1.484945 2.496880 0.000000 4.803979 3.005330 9.971892 9.835607 3.725449 2.496825 1.484986 3.026281 0.000000 4.464923 5.131705 10.904849 11.158863 4.714962 2.492883 2.832646 1.537761 2.550885 0.000000 5.131643 4.465087 11.001142 11.083812 4.715023 2.832637 2.493055 2.550851 1.537842 1.535391 0.000000 1.220065 3.467186 7.022932 7.481955 1.384554 1.468460 2.275472 2.638161 3.718556 3.900627 4.279832 0.000000 3.467282 1.220016 7.367159 7.213123 1.384679 2.275493 1.468349 3.718549 2.638094 4.279749 3.900668 2.269433 0.000000 3.026469 3.026332 4.931996 5.065745 1.432422 3.678142 3.678082 5.067893 5.067889 6.132732 6.132741 2.498393 2.498463 0.000000 4.318126 3.004604 4.756043 4.267457 2.452361 4.686128 4.376626 6.130662 5.591356 7.007827 6.862613 3.700269 2.990598 1.397150 0.000000 3.004926 4.318416 4.067186 4.803687 2.452763 4.377129 4.686557 5.591704 6.131103 6.862932 7.008300 2.990952 3.700833 1.397181 2.415989 0.000000 5.288528 4.283636 3.636034 2.874945 3.730165 5.996264 5.757602 7.414981 6.975677 8.365817 8.244612 4.879087 4.365462 2.419945 1.394824 2.789794 0.000000 4.283845 5.288683 2.672524 3.623388 3.730361 5.757961 5.996537 6.975926 7.415306 8.244785 8.366243 4.365634 4.879474 2.419858 2.789612 1.394824 2.415950 0.000000 5.274549 5.274534 2.341346 2.392478 4.226670 6.446097 6.446056 7.779525 7.779570 8.911794 8.911950 5.146716 5.146836 2.794248 2.415834 2.416020 1.394772 1.394914 0.000000 6.611355 6.611909 1.361179 1.235370 5.681093 7.894106 7.894196 9.210385 9.210693 10.361470 10.361821 6.573042 6.573432 4.248671 3.746742 3.746734 2.467769 2.467654 1.454424 0.000000 3.208704 5.330271 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.043523"
                                 y3="-2.350557"
                                 z3="0.26628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.051977"
                                 y3="2.349028"
                                 z3="-0.271224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.743126"
                                 y3="-1.12581"
                                 z3="-0.465596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.855667"
                                 y3="1.017758"
                                 z3="0.418744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.594369"
                                 y3="0.000091"
                                 z3="-0.001758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.853956"
                                 y3="-0.682309"
                                 z3="0.074376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.856398"
                                 y3="0.674789"
                                 z3="-0.076098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.082796"
                                 y3="-1.537319"
                                 z3="0.18447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.088209"
                                 y3="1.525627"
                                 z3="-0.18494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.323215"
                                 y3="-0.640753"
                                 z3="0.449246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.325838"
                                 y3="0.624901"
                                 z3="-0.448475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.436683"
                                 y3="-1.167125"
                                 z3="0.128685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.440882"
                                 y3="1.164518"
                                 z3="-0.132002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.838779"
                                 y3="0.002692"
                                 z3="-0.001502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.548227"
                                 y3="1.139577"
                                 z3="0.473555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.552197"
                                 y3="-1.131349"
                                 z3="-0.475615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.952791"
                                 y3="1.136446"
                                 z3="0.467243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.957877"
                                 y3="-1.126924"
                                 z3="-0.468486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.670962"
                                 y3="0.005814"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.153997"
                                 y3="0.054607"
                                 z3="0.021225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.213289"
                                 y3="-2.116157"
                                 z3="-0.753079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.952779"
                                 y3="-2.293079"
                                 z3="0.982261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.219648"
                                 y3="2.103949"
                                 z3="0.752789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.961514"
                                 y3="2.281933"
                                 z3="-0.982746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.246353"
                                 y3="-1.224649"
                                 z3="0.280961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.326066"
                                 y3="-0.330185"
                                 z3="1.512726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.250764"
                                 y3="1.205671"
                                 z3="-0.279211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.328759"
                                 y3="0.314355"
                                 z3="-1.511967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.003538"
                                 y3="2.016608"
                                 z3="0.826554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.009716"
                                 y3="-2.009604"
                                 z3="-0.829099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.514978"
                                 y3="2.003433"
                                 z3="0.828649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.514127"
                                 y3="-1.995749"
                                 z3="-0.830195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.732035"
                                 y3="-1.026029"
                                 z3="-0.423849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16479999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,19H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,17,18,15,16,19,14,6,7,12,13,20,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:33O1O1OO1NC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s5s6;s2s5s7;s5;s14;s14;s15;s16;s17s18;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.730231 0.000000 6.935003 7.634508 0.000000 7.679038 7.068514 2.321552 0.000000 2.408139 2.408220 6.453421 6.543350 0.000000 2.469321 3.543384 8.625433 8.880673 2.361610 0.000000 3.543509 2.469228 8.794639 8.732845 2.361677 1.365416 0.000000 3.147257 4.949466 9.855997 10.264324 3.816731 1.501070 2.542709 0.000000 4.949597 3.147085 10.186464 9.975121 3.816770 2.542755 1.501043 3.085146 0.000000 4.612230 5.263206 11.114680 11.301282 4.793336 2.497898 2.844612 1.553246 2.573059 0.000000 5.263311 4.611932 11.206571 11.221963 4.793406 2.844709 2.497856 2.573124 1.553216 1.551705 0.000000 1.254599 3.559671 7.204480 7.618150 1.445303 1.498886 2.334561 2.672465 3.792079 3.935093 4.320879 0.000000 3.559814 1.254470 7.547639 7.318776 1.445489 2.334553 1.498881 3.792069 2.672367 4.320805 3.935000 2.346174 0.000000 3.025318 3.025393 5.053862 5.135770 1.433150 3.756498 3.756542 5.160244 5.160251 6.211872 6.212039 2.561864 2.561976 0.000000 4.352145 2.962858 4.859132 4.309511 2.472866 4.780985 4.463056 6.241615 5.687887 7.098371 6.954695 3.788072 3.049933 1.421795 0.000000 2.962202 4.351612 4.190945 4.892687 2.472335 4.462994 4.780948 5.688029 6.241650 6.954663 7.098769 3.049568 3.787822 1.421196 2.461309 0.000000 5.307552 4.248983 3.711328 2.905706 3.754146 6.097584 5.852779 7.531830 7.081843 8.464693 8.344814 4.968756 4.434439 2.444211 1.404582 2.827284 0.000000 4.248336 5.310375 2.785251 3.712684 3.755855 5.854040 6.099666 7.082785 7.534172 8.345961 8.466948 4.435130 4.971218 2.446361 2.830473 1.405704 2.449174 0.000000 5.277294 5.279234 2.406471 2.443852 4.265336 6.561526 6.561992 7.907977 7.908776 9.028577 9.029214 5.242177 5.243180 2.832186 2.452711 2.451204 1.418635 1.418081 0.000000 6.652378 6.622991 1.406219 1.256193 5.748671 8.041964 8.034957 9.374392 9.360811 10.508982 10.505846 6.703823 6.689380 4.315591 3.792538 3.824435 2.492913 2.541413 1.483991 0.000000 3.337881 5.492172 10.009677 10.610300 4.259057 2.142052 3.176292 1.109541 3.687955 2.203256 2.973878 3.063937 4.339908 5.529718 6.730490 5.855567 7.963750 7.244666 8.199459 9.646648 0.000000 2.996615 5.615607 9.872659 10.367488 4.183998 2.150872 3.336228 1.106593 3.995399 2.211872 3.528017 2.885672 4.416580 5.403460 6.504073 5.812038 7.727469 7.156937 8.023180 9.453497 1.763682 0.000000 5.492457 3.338084 10.543846 10.139200 4.258898 3.176255 2.141963 3.687892 1.109536 2.973783 2.203241 4.339853 3.063809 5.529188 5.854602 6.729809 7.243030 7.965357 8.199438 9.622901 4.480733 4.411092 0.000000 5.615576 2.996026 10.298553 9.996968 4.184113 3.336303 2.150861 3.995470 1.106592 3.528020 2.211917 4.416566 2.885475 5.403757 5.812317 6.504513 7.156970 7.730636 8.025022 9.437239 4.411273 4.979163 1.763631 0.000000 5.323281 6.329109 12.013106 12.308788 5.790064 3.441681 3.902198 2.188161 3.526849 1.105187 2.190950 4.812424 5.382491 7.196196 8.147523 7.835719 9.499143 9.235208 9.997309 11.474839 2.448954 2.625613 3.925521 4.371906 0.000000 4.896499 5.350560 11.272701 11.315692 4.979126 2.881695 3.103803 2.183381 2.803283 1.107904 2.181398 4.212284 4.475926 6.356807 7.106052 7.204572 8.472515 8.554747 9.129519 10.592656 3.092222 2.453622 2.779690 3.861676 1.778831 0.000000 6.329272 5.323037 12.219818 12.127990 5.790096 3.902281 3.441630 3.526908 2.188128 2.190954 1.105185 5.382557 4.812311 7.196242 7.835514 8.147788 9.234036 9.501363 9.997911 11.466638 3.925608 4.371876 2.448951 2.625637 2.494047 2.534751 0.000000 5.350435 4.895937 11.214080 11.371622 4.979351 3.103944 2.881700 2.803394 2.183378 2.181425 1.107909 4.476022 4.212204 6.357449 7.205290 7.107154 8.554366 8.475521 9.131038 10.597467 2.779851 3.861762 3.092231 2.453730 2.534779 3.092605 1.778827 0.000000 4.855564 2.353883 5.831649 4.970630 2.702915 4.767618 4.185017 6.238066 5.214410 6.872534 6.604812 4.071591 2.760448 2.183730 1.091090 3.450551 2.168727 3.921525 3.441196 4.660934 6.840341 6.569834 5.224437 5.291097 7.960172 6.785437 7.382766 6.961632 0.000000 2.351998 4.853811 4.828913 5.848528 2.701196 4.184010 4.766531 5.213833 6.237118 6.604084 6.872026 2.758983 4.070188 2.182539 3.450253 1.091132 3.918376 2.168985 3.439673 4.707344 5.224645 5.290344 6.838855 6.569172 7.382339 6.960368 7.959582 6.785526 4.353344 0.000000 6.328778 4.710227 4.053624 2.572625 4.646471 6.953090 6.571020 8.407025 7.685319 9.233056 9.038331 5.921261 5.117341 3.442987 2.177258 3.921794 1.094685 3.433956 2.168333 2.671374 8.899382 8.616903 7.735652 7.697834 10.295827 9.169394 9.860705 9.302857 2.511476 5.012877 0.000000 4.701098 6.327626 2.420365 4.015455 4.642136 6.564743 6.948671 7.678082 8.403092 9.031699 9.228136 5.110439 5.918351 3.440638 3.923620 2.173035 3.436435 1.093209 2.172528 2.760082 7.728739 7.689479 8.895203 8.614351 9.853742 9.295826 10.291053 9.165043 5.014666 2.504449 4.329575 0.000000 7.917700 8.485585 0.994806 2.378034 7.409945 9.605082 9.744319 10.843987 11.119609 12.092964 12.170393 8.188599 8.466419 5.997259 5.689205 5.181167 4.444437 3.775771 3.257977 1.963687 11.004403 10.851167 11.450791 11.207451 12.999029 12.232429 13.174008 12.183734 6.605817 5.820360 4.593021 3.385322 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0963815 0.1439870 0.1296318</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= 213 213 213 213 214 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 55737 LenC2= 9028 LenP2D= 29406.</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= 226 RedAO= T EigKep= 6.21D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 213 214 214 214 214 MxSgAt= 33 MxSgA2= 33.</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">-933.439967505379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.225944838650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.214022666729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.762449246763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.536504408114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.811137305413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048688058650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.873891543601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062754238189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.887702554794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013811011193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890502808402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002800253608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890635242179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132433777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890674104772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038862592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890683120315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009015544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890830886147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147765832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890830642210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000243936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890831200087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000557877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890831246450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890831285736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890831287824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890831287974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890831288021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.890831288025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-933.890831288</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.309864978806e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.100832111510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.776033700931e+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=335023162.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      175008 IEndB=      175008 NGot=  4160749568 MDV=  3831574835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3831574835 LenY=  3831523318</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=  25651 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">-1.62231451e+00 -5.58536321e-01 -2.36377871e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031957442 -0.051089915 0.006913617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031403561 0.051368573 -0.006816007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003322821 -0.028719363 -0.012161032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020239697 0.025567064 0.010777874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060990092 0.000410558 0.000112176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018558738 -0.015289605 0.003443158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018844743 0.015106455 -0.003511497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002924588 -0.002580356 0.001562669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002978223 0.002545784 -0.001540837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000995412 0.002461340 0.000723400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000946134 -0.002471396 -0.000725556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040303204 0.005982744 -0.000212703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040166951 -0.006382623 0.000063910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014112287 -0.000535174 -0.000103288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001864595 0.013896024 0.009312007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000566100 -0.012606698 -0.008862415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005164708 0.010616346 0.003891289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011298365 -0.012058636 -0.004463835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004571928 -0.004816561 -0.002140290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005957310 0.004755453 0.002118939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078565 -0.007063815 -0.005131160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002936321 -0.007196846 0.002173289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168626 0.007052230 0.005097168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002874990 0.007241077 -0.002158462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005021480 -0.003430800 -0.000728723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010694 0.001715096 0.006580411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005029478 0.003363617 0.000692555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016582 -0.001698596 -0.006551376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005215649 0.002555247 -0.000746043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005275664 -0.002555798 0.000729781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005773427 0.002040021 0.000897376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006566394 -0.000487814 -0.000231667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009966868 0.002306370 0.000995272</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060990092</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014131175</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">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">-933.913678695381</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.913917345601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238650220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.913891804961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025540639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.913922139484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030334522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914086790250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164650767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914085201638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001588612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914087285837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002084199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914087258143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914087339260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914087348478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914087348841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914087348971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914087348996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-933.914087349</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.295010143685e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.050867695252e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.752006007387e+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=335023162.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      175008 IEndB=      175008 NGot=  4160749568 MDV=  3831574835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3831574835 LenY=  3831523318</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=  25651 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">
                  <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="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.807799 -18.786444 -18.786392 -18.761966 -14.073879 -10.040659 -10.040592 -10.035415 -9.973843 -9.951233 -9.950754 -9.930625 -9.926953 -9.926874 -9.921365 -9.920818 -9.918783 -9.918722 -9.917395 -9.917313 -1.012254 -1.001237 -0.985604 -0.931105 -0.901796 -0.812394 -0.787037 -0.738492 -0.707900 -0.696588 -0.692701 -0.631678 -0.621254 -0.593296 -0.578562 -0.557232 -0.547120 -0.522003 -0.505367 -0.483617 -0.470431 -0.450015 -0.433903 -0.429797 -0.415677 -0.409129 -0.407404 -0.399316 -0.398089 -0.396212 -0.390291 -0.385520 -0.381319 -0.378474 -0.366378 -0.362282 -0.358932 -0.340581 -0.335825 -0.316524 -0.311611 -0.308938 -0.307723 -0.286211 -0.272412 -0.261402 -0.256889 -0.239086 -0.235649 -0.231727 -0.220383 -0.140630 -0.092797 -0.048700 -0.025678 0.009727 0.015536 0.041137 0.069983 0.084575 0.085429 0.093987 0.095162 0.101454 0.108637 0.125077 0.130354 0.139948 0.143983 0.145704 0.148087 0.152769 0.160379 0.165488 0.169010 0.173325 0.180045 0.187548 0.195425 0.199758 0.204368 0.208034 0.219508 0.228436 0.229462 0.245712 0.251954 0.257340 0.259150 0.270319 0.271552 0.276569 0.288916 0.291585 0.302885 0.311768 0.316985 0.319073 0.326393 0.332599 0.339878 0.343203 0.350861 0.357503 0.359261 0.374130 0.381450 0.383103 0.388966 0.389923 0.405871 0.411425 0.419122 0.419764 0.425257 0.429804 0.438976 0.443315 0.449064 0.462076 0.474980 0.487897 0.492681 0.498641 0.505675 0.511097 0.516559 0.529009 0.569539 0.582526 0.590276 0.592429 0.614424 0.618566 0.643667 0.653899 0.660178 0.671612 0.681589 0.691153 0.701026 0.745181 0.757272 0.766332 0.779737 0.796857 0.817919 0.826869 0.836454 0.851082 0.870075 0.885216 0.898551 0.903740 0.920756 0.943468 0.949753 0.955575 0.961993 0.964998 0.978139 1.013777 1.028327 1.046059 1.064057 1.071879 1.077695 1.100888 1.103588 1.118455 1.134642 1.138859 1.176266 1.209833 1.222753 1.252013 1.273285 1.368590 1.382463 1.420824 1.431641 1.476146 1.579439 1.657420 1.710552 1.723958 22.251409 22.339600 22.472109 22.509954 22.530567 22.564174 22.565373 22.576966 22.589851 22.638507 22.646204 22.660111 22.721596 22.760736 22.768853 31.500661 41.461813 41.513020 41.534680 41.545959</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.116268 29.116669 29.116661 29.117230 22.044448 15.955185 15.955790 15.956831 15.957036 15.951096 15.952693 15.953852 15.956892 15.956910 15.954211 15.954259 15.953678 15.954240 15.959108 15.957937 2.504845 2.418643 2.669559 2.847868 2.167534 1.512569 1.527373 1.492422 1.492179 1.703218 1.626560 1.610284 1.941953 1.663822 1.441223 1.667048 1.667161 1.428298 1.399565 1.330437 1.707808 1.135187 1.409778 1.798204 1.844870 1.197162 1.267647 1.799604 1.680163 1.547735 1.896348 1.330485 1.827080 1.394829 1.694003 1.162510 1.755367 1.286760 2.039760 1.535594 1.389146 1.386177 1.127547 1.807869 2.336165 1.458778 2.200751 1.326521 2.418147 2.456002 1.578952 1.990799 1.844497 1.415466 2.150867 1.833378 2.138389 1.579745 1.311743 1.552608 1.048679 1.391381 1.297362 1.817437 2.120902 1.258531 1.774562 1.708455 2.110981 1.194163 1.420472 1.583179 1.707575 1.421998 1.214122 1.722238 1.573032 1.305463 1.650550 1.659159 1.648536 1.367194 1.373863 1.733569 1.770975 1.705632 1.551934 1.305182 1.581830 1.360895 1.425285 1.700625 1.593189 1.305547 1.971343 2.138432 1.682542 1.938842 1.482149 1.512288 1.687806 1.609854 1.671074 1.665448 1.819411 1.710768 1.755145 2.101841 1.682415 2.159977 1.819093 1.910622 1.724766 2.282386 1.964611 1.468991 1.796111 2.242487 2.415249 2.070821 2.170498 2.941272 3.067306 1.910289 2.100763 1.907691 2.002810 2.366538 2.422409 2.558194 2.225217 2.729906 3.433071 2.279272 2.043544 2.595086 2.399882 2.119051 2.192666 2.234144 2.508029 2.365918 2.335633 2.510801 2.633186 2.608097 2.386288 3.057194 2.600476 2.501799 2.810497 2.768432 2.705026 2.741067 2.860181 3.096610 2.853882 2.799856 2.905654 3.038516 2.892074 3.055835 2.965780 2.991432 2.988535 2.636174 2.789370 3.041071 2.663833 2.754198 2.907528 2.882200 3.044367 2.884355 2.630334 2.712629 2.724107 2.805739 2.882659 2.777968 3.805010 3.338979 4.833717 5.124388 5.145689 5.182425 57.411261 57.411488 57.406230 57.413687 57.416277 57.406458 57.403457 57.397137 57.408098 57.390422 57.373022 57.384999 57.399504 57.399760 57.382352 80.072968 105.853819 105.843635 105.842601 105.841364</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.295010143685D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1421.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 05:10:48 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.157473 -0.156660 -0.430970 -0.246213 -0.291990 0.093920 0.093824 -0.489108 -0.489007 -0.425243 -0.425190 0.040138 0.039628 0.525925 -0.350092 -0.349203 -0.381161 -0.339118 0.256135 0.113627 0.239731 0.254029 0.239972 0.254119 0.222978 0.215860 0.223079 0.215671 0.279374 0.277912 0.276860 0.280663 0.387985</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-10.04066 -10.04059 -10.03542 -9.97384 -9.95123 -9.95075 -9.93062 -9.92695 -9.92687 -9.92136 -9.92082 -9.91878 -9.91872 -9.91740 -9.91731 -1.01225 -1.00124 -0.98560 -0.93111 -0.90180 -0.81239 -0.78704 -0.73849 -0.70790 -0.69659 -0.69270 -0.63168 -0.62125 -0.59330 -0.57856 -0.55723 -0.54712 -0.52200 -0.50537 -0.48362 -0.47043 -0.45001 -0.43390 -0.42980 -0.41568 -0.40913 -0.40740 -0.39932 -0.39809 -0.39621 -0.39029 -0.38552 -0.38132 -0.37847 -0.36638 -0.36228 -0.35893 -0.34058 -0.33582 -0.31652 -0.31161 -0.30894 -0.30772 -0.28621 -0.27241 -0.26140 -0.25689 -0.23909 -0.23565 -0.23173 -0.22038</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.14063 -0.09280 -0.04870 -0.02568 0.00973 0.01554 0.04114 0.06998 0.08457 0.08543 0.09399 0.09516 0.10145 0.10864 0.12508 0.13035 0.13995 0.14398 0.14570 0.14809 0.15277 0.16038 0.16549 0.16901 0.17333 0.18004 0.18755 0.19543 0.19976 0.20437 0.20803 0.21951 0.22844 0.22946 0.24571 0.25195 0.25734 0.25915 0.27032 0.27155 0.27657 0.28892 0.29159 0.30289 0.31177 0.31699 0.31907 0.32639 0.33260 0.33988 0.34320 0.35086 0.35750 0.35926 0.37413 0.38145 0.38310 0.38897 0.38992 0.40587 0.41142 0.41912 0.41976 0.42526 0.42980 0.43898 0.44331 0.44906 0.46208 0.47498 0.48790 0.49268 0.49864 0.50567 0.51110 0.51656 0.52901 0.56954 0.58253 0.59028 0.59243 0.61442 0.61857 0.64367 0.65390 0.66018 0.67161 0.68159 0.69115 0.70103 0.74518 0.75727 0.76633 0.77974 0.79686 0.81792 0.82687 0.83645 0.85108 0.87008 0.88522 0.89855 0.90374 0.92076 0.94347 0.94975 0.95558 0.96199 0.96500 0.97814 1.01378 1.02833 1.04606 1.06406 1.07188 1.07769 1.10089 1.10359 1.11846 1.13464 1.13886 1.17627 1.20983 1.22275 1.25201 1.27329 1.36859 1.38246 1.42082 1.43164 1.47615 1.57944 1.65742 1.71055 1.72396 22.25141 22.33960 22.47211 22.50995 22.53057 22.56417 22.56537 22.57697 22.58985 22.63851 22.64620 22.66011 22.72160 22.76074 22.76885 31.50066 41.46181 41.51302 41.53468 41.54596</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13255 0.85911 0.98052 0.85710 1.31208 1.06978 0.98371 0.40112 0.22901 0.35512 1.13255 0.85911 0.98061 0.85710 1.31271 1.06936 0.98335 0.40135 0.22828 0.35474 1.13236 0.85939 0.95242 0.89295 1.04263 1.15223 1.25039 0.26616 0.39325 0.50006 1.13254 0.85916 0.97562 0.85739 1.22524 1.11019 1.03794 0.36966 0.31496 0.36992 1.15921 0.83096 0.81987 0.75607 0.96701 0.97065 1.14333 0.14542 0.10876 0.45340 1.17438 0.81373 0.74978 0.50610 0.89653 0.93135 0.75748 -0.05828 -0.12717 0.22048 1.17438 0.81373 0.74981 0.50618 0.89674 0.93124 0.75733 -0.05812 -0.12712 0.22026 1.17423 0.81422 0.72284 0.64726 0.85280 0.90405 0.93122 0.07862 0.14762 0.22093 1.17423 0.81422 0.72284 0.64731 0.85263 0.90418 0.93133 0.07850 0.14743 0.22111 1.17429 0.81428 0.72183 0.63411 0.88326 0.86925 0.90209 0.15895 0.09347 0.16449 1.17429 0.81428 0.72183 0.63409 0.88353 0.86902 0.90207 0.15946 0.09297 0.16446 1.17456 0.81383 0.79213 0.27084 0.90434 0.84367 0.73020 0.13816 0.10457 0.16316 1.17456 0.81383 0.79216 0.27070 0.90404 0.84393 0.73029 0.13858 0.10428 0.16315 1.17440 0.81410 0.76608 0.31751 0.79528 0.94713 0.82457 -0.11392 -0.14915 0.13042 1.17434 0.81404 0.75167 0.55751 0.92924 0.91360 0.78465 0.04443 0.15114 0.22370 1.17434 0.81404 0.75121 0.55715 0.92884 0.91368 0.78476 0.04238 0.15067 0.22448 1.17440 0.81398 0.75372 0.58203 0.92979 0.91287 0.76300 0.08425 0.14424 0.20528 1.17440 0.81398 0.75339 0.58245 0.92963 0.91310 0.76381 0.04633 0.14788 0.20884 1.17432 0.81399 0.75444 0.44211 0.88117 0.91316 0.82587 -0.07303 -0.16907 0.17231 1.17464 0.81385 0.80664 0.23721 0.92100 0.78371 0.73497 0.14292 0.11004 0.16762 0.50750 0.25347 0.50788 0.23889 0.50747 0.25327 0.50786 0.23879 0.51413 0.26566 0.51264 0.27328 0.51412 0.26557 0.51265 0.27341 0.51041 0.20864 0.51053 0.20969 0.50992 0.21787 0.51119 0.21388 0.47240 0.14349</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.180089 -0.179159 -0.441842 -0.252630 -0.354681 0.135602 0.135562 -0.493791 -0.493780 -0.416027 -0.416005 0.064544 0.064481 0.493577 -0.344331 -0.341562 -0.363557 -0.333804 0.264730 0.107387 0.239033 0.253226 0.239259 0.253345 0.220211 0.214078 0.220306 0.213944 0.280950 0.279773 0.272210 0.274932 0.384106</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.15636850e+00 -4.85389162e-01 -1.98830650e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.4809 -1.2337 -0.5054</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6408</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.7893 -124.6401 -114.7120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8240 -4.0707 3.8032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.5912 -13.2596 -3.3315 -9.8240 -4.0707 3.8032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-63.7420 3.0518 1.8165 2.4146 -73.4876 -30.1590 -0.2055 1.1442 0.2326 -1.8126</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7882.5929 -1239.5067 -221.6373 -534.0279 -218.7141 8.8634 18.4462 8.2969 -14.4992 -1671.0675 -1518.8860 -218.7969 -21.4903 -0.8470 4.3186</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-933.9140873</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.469E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.248E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.3351253,-9.858223,-2.4769023,-7.3038808,-3.0264395,2.8275875</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H13N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1563685 -0.4853892 -0.1988306</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.04352347"
                        y3="-2.35055722"
                        z3="0.26627981">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000332271 0.000521424 0.000315052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000302430 -0.000524500 -0.000298025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000106082 -0.000280180 -0.000095984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000213396 -0.000139286 -0.000032327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000405252 0.000021155 0.000000717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000090337 -0.000101045 0.000329401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000085859 0.000101632 -0.000318777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000063878 -0.000052553 0.000143555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000064456 0.000054792 -0.000146247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000027372 -0.000090559 -0.000002073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025176 0.000088483 0.000000604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000586715 -0.000257489 -0.000994221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000582512 0.000248575 0.000973492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000078792 -0.000006908 0.000017735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000102040 -0.000110263 -0.000133141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000118658 0.000075232 0.000099433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000214711 -0.000107439 -0.000037097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000313356 0.000055187 0.000027910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000184469 0.000060957 0.000033240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000093981 0.000399795 0.000106989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005617 0.000103691 -0.000013143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000048910 0.000076172 -0.000004550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005963 -0.000104349 0.000013870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000046974 -0.000077634 0.000005309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000029161 -0.000003011 -0.000013450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000073273 0.000018313 0.000035466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000029687 0.000003054 0.000013461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000073354 -0.000018978 -0.000035569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000085580 0.000039169 0.000054888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000100672 -0.000024967 -0.000056398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000106273 0.000060400 -0.000018302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000115233 -0.000079766 0.000005514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000303172 0.000050895 0.000022670</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.05197716"
                        y3="2.34902836"
                        z3="-0.27122428"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.74312625"
                        y3="-1.12580962"
                        z3="-0.46559611"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.85566713"
                        y3="1.01775768"
                        z3="0.41874391"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.5943689"
                        y3="0.00009111"
                        z3="-0.00175841"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.85395602"
                        y3="-0.68230873"
                        z3="0.0743757"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.85639807"
                        y3="0.67478861"
                        z3="-0.07609846"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.08279625"
                        y3="-1.53731864"
                        z3="0.18446999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.08820942"
                        y3="1.52562675"
                        z3="-0.18494035"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.32321461"
                        y3="-0.6407531"
                        z3="0.44924558"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.32583769"
                        y3="0.62490136"
                        z3="-0.44847452"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.43668281"
                        y3="-1.16712499"
                        z3="0.1286851"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.44088202"
                        y3="1.16451773"
                        z3="-0.13200152"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.83877878"
                        y3="0.00269229"
                        z3="-0.00150174"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.5482265"
                        y3="1.13957684"
                        z3="0.47355487"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.55219728"
                        y3="-1.13134897"
                        z3="-0.47561463"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.95279124"
                        y3="1.13644559"
                        z3="0.46724268"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.95787661"
                        y3="-1.12692381"
                        z3="-0.46848585"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.67096245"
                        y3="0.00581394"
                        z3="-0.00011901"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.15399717"
                        y3="0.05460717"
                        z3="0.02122478"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.21328883"
                        y3="-2.11615655"
                        z3="-0.75307935"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.95277917"
                        y3="-2.29307883"
                        z3="0.98226138"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.21964825"
                        y3="2.10394912"
                        z3="0.75278906"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.96151403"
                        y3="2.28193273"
                        z3="-0.9827464"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.24635288"
                        y3="-1.22464885"
                        z3="0.28096111"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.32606559"
                        y3="-0.33018532"
                        z3="1.51272593"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.25076445"
                        y3="1.20567142"
                        z3="-0.27921123"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.32875863"
                        y3="0.31435538"
                        z3="-1.51196663"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.00353819"
                        y3="2.01660765"
                        z3="0.82655364"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.00971607"
                        y3="-2.00960435"
                        z3="-0.82909925"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.51497842"
                        y3="2.00343281"
                        z3="0.82864863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.51412699"
                        y3="-1.99574901"
                        z3="-0.83019533"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.73203517"
                        y3="-1.02602855"
                        z3="-0.42384912"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16479999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,19H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,17,18,15,16,19,14,6,7,12,13,20,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:33O1O1OO1NC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s5s6;s2s5s7;s5;s14;s14;s15;s16;s17s18;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s3;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000038376</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H13NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.04352"
                        y3="-2.35056"
                        z3="0.26628"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.05198"
                        y3="2.34903"
                        z3="-0.27122"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.74313"
                        y3="-1.12581"
                        z3="-0.4656"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.85567"
                        y3="1.01776"
                        z3="0.41874"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.59437"
                        y3="0.00009"
                        z3="-0.00176"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.85396"
                        y3="-0.68231"
                        z3="0.07438"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.8564"
                        y3="0.67479"
                        z3="-0.0761"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.0828"
                        y3="-1.53732"
                        z3="0.18447"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.08821"
                        y3="1.52563"
                        z3="-0.18494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.32322"
                        y3="-0.64075"
                        z3="0.44925"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.32584"
                        y3="0.6249"
                        z3="-0.44848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.43668"
                        y3="-1.16712"
                        z3="0.12869"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.44088"
                        y3="1.16452"
                        z3="-0.1320"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.83878"
                        y3="0.00269"
                        z3="-0.0015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.54823"
                        y3="1.13958"
                        z3="0.47356"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.5522"
                        y3="-1.13135"
                        z3="-0.47562"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.95279"
                        y3="1.13645"
                        z3="0.46724"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.95788"
                        y3="-1.12692"
                        z3="-0.46849"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.67096"
                        y3="0.00581"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.1540"
                        y3="0.05461"
                        z3="0.02123"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.21329"
                        y3="-2.11616"
                        z3="-0.75308"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.95278"
                        y3="-2.29308"
                        z3="0.98226"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.21965"
                        y3="2.10395"
                        z3="0.75279"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.96151"
                        y3="2.28193"
                        z3="-0.98275"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.24635"
                        y3="-1.22465"
                        z3="0.28096"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.32607"
                        y3="-0.33019"
                        z3="1.51273"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.25076"
                        y3="1.20567"
                        z3="-0.27921"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.32876"
                        y3="0.31436"
                        z3="-1.51197"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.00354"
                        y3="2.01661"
                        z3="0.82655"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.00972"
                        y3="-2.0096"
                        z3="-0.8291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.51498"
                        y3="2.00343"
                        z3="0.82865"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.51413"
                        y3="-1.99575"
                        z3="-0.8302"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.73204"
                        y3="-1.02603"
                        z3="-0.42385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C 15 H 13 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16479999999984</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/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,19H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,17,18,15,16,19,14,6,7,12,13,20,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:33O1O1OO1NC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s5s6;s2s5s7;s5;s14;s14;s15;s16;s17s18;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s3;/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-1777.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=000038376-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">000038376</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001004 0.000227 0.037942 0.011845</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.084771e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1435.4465522371</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.043523"
                                 y3="-2.350557"
                                 z3="0.26628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.051977"
                                 y3="2.349028"
                                 z3="-0.271224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.743126"
                                 y3="-1.12581"
                                 z3="-0.465596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.855667"
                                 y3="1.017758"
                                 z3="0.418744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.594369"
                                 y3="0.000091"
                                 z3="-0.001758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.853956"
                                 y3="-0.682309"
                                 z3="0.074376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.856398"
                                 y3="0.674789"
                                 z3="-0.076098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.082796"
                                 y3="-1.537319"
                                 z3="0.18447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.088209"
                                 y3="1.525627"
                                 z3="-0.18494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.323215"
                                 y3="-0.640753"
                                 z3="0.449246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.325838"
                                 y3="0.624901"
                                 z3="-0.448475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.436683"
                                 y3="-1.167125"
                                 z3="0.128685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.440882"
                                 y3="1.164518"
                                 z3="-0.132002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.838779"
                                 y3="0.002692"
                                 z3="-0.001502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.548227"
                                 y3="1.139577"
                                 z3="0.473555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.552197"
                                 y3="-1.131349"
                                 z3="-0.475615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.952791"
                                 y3="1.136446"
                                 z3="0.467243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.957877"
                                 y3="-1.126924"
                                 z3="-0.468486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.670962"
                                 y3="0.005814"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.153997"
                                 y3="0.054607"
                                 z3="0.021225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.213289"
                                 y3="-2.116157"
                                 z3="-0.753079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.952779"
                                 y3="-2.293079"
                                 z3="0.982261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.219648"
                                 y3="2.103949"
                                 z3="0.752789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.961514"
                                 y3="2.281933"
                                 z3="-0.982746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.246353"
                                 y3="-1.224649"
                                 z3="0.280961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.326066"
                                 y3="-0.330185"
                                 z3="1.512726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.250764"
                                 y3="1.205671"
                                 z3="-0.279211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.328759"
                                 y3="0.314355"
                                 z3="-1.511967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.003538"
                                 y3="2.016608"
                                 z3="0.826554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.009716"
                                 y3="-2.009604"
                                 z3="-0.829099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.514978"
                                 y3="2.003433"
                                 z3="0.828649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.514127"
                                 y3="-1.995749"
                                 z3="-0.830195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.732035"
                                 y3="-1.026029"
                                 z3="-0.423849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16479999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,19H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,17,18,15,16,19,14,6,7,12,13,20,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:33O1O1OO1NC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s5s6;s2s5s7;s5;s14;s14;s15;s16;s17s18;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.730231 0.000000 6.935002 7.634507 0.000000 7.679037 7.068513 2.321553 0.000000 2.408138 2.408220 6.453421 6.543350 0.000000 2.469321 3.543384 8.625432 8.880673 2.361610 0.000000 3.543509 2.469228 8.794639 8.732844 2.361677 1.365417 0.000000 3.147257 4.949466 9.855997 10.264324 3.816731 1.501070 2.542709 0.000000 4.949597 3.147084 10.186463 9.975121 3.816770 2.542756 1.501043 3.085147 0.000000 4.612230 5.263206 11.114680 11.301283 4.793336 2.497898 2.844613 1.553247 2.573059 0.000000 5.263311 4.611932 11.206572 11.221963 4.793406 2.844709 2.497857 2.573124 1.553217 1.551705 0.000000 1.254599 3.559671 7.204480 7.618150 1.445303 1.498886 2.334561 2.672465 3.792079 3.935093 4.320879 0.000000 3.559814 1.254470 7.547639 7.318776 1.445489 2.334553 1.498881 3.792069 2.672366 4.320806 3.935000 2.346174 0.000000 3.025318 3.025393 5.053862 5.135770 1.433150 3.756498 3.756543 5.160244 5.160251 6.211873 6.212039 2.561864 2.561977 0.000000 4.352145 2.962858 4.859132 4.309511 2.472866 4.780986 4.463056 6.241615 5.687887 7.098372 6.954696 3.788073 3.049933 1.421796 0.000000 2.962202 4.351611 4.190945 4.892688 2.472335 4.462994 4.780947 5.688029 6.241650 6.954663 7.098769 3.049568 3.787822 1.421196 2.461309 0.000000 5.307551 4.248983 3.711329 2.905706 3.754146 6.097584 5.852779 7.531830 7.081842 8.464693 8.344814 4.968757 4.434439 2.444211 1.404582 2.827285 0.000000 4.248336 5.310375 2.785251 3.712684 3.755855 5.854040 6.099667 7.082786 7.534172 8.345962 8.466949 4.435131 4.971218 2.446361 2.830474 1.405705 2.449175 0.000000 5.277293 5.279233 2.406472 2.443852 4.265335 6.561526 6.561991 7.907977 7.908775 9.028577 9.029214 5.242176 5.243180 2.832185 2.452711 2.451204 1.418635 1.418081 0.000000 6.652377 6.622991 1.406219 1.256193 5.748670 8.041964 8.034956 9.374392 9.360811 10.508982 10.505846 6.703823 6.689380 4.315590 3.792537 3.824435 2.492913 2.541412 1.483991 0.000000 3.337881 5.492172 10.009677 10.610300 4.259058 2.142052 3.176293 1.109540 3.687956 2.203256 2.973878 3.063937 4.339908 5.529718 6.730490 5.855567 7.963750 7.244667 8.199459 9.646648 0.000000 2.996615 5.615606 9.872658 10.367488 4.183998 2.150871 3.336228 1.106593 3.995399 2.211873 3.528017 2.885672 4.416581 5.403460 6.504074 5.812037 7.727469 7.156937 8.023179 9.453496 1.763681 0.000000 5.492457 3.338084 10.543845 10.139200 4.258897 3.176254 2.141962 3.687892 1.109535 2.973783 2.203242 4.339853 3.063809 5.529188 5.854602 6.729809 7.243030 7.965357 8.199437 9.622900 4.480734 4.411092 0.000000 5.615577 2.996026 10.298553 9.996967 4.184114 3.336304 2.150861 3.995471 1.106592 3.528020 2.211918 4.416566 2.885475 5.403757 5.812318 6.504513 7.156970 7.730637 8.025021 9.437239 4.411273 4.979163 1.763631 0.000000 5.323281 6.329109 12.013106 12.308788 5.790064 3.441681 3.902198 2.188162 3.526849 1.105187 2.190950 4.812424 5.382491 7.196197 8.147523 7.835719 9.499143 9.235208 9.997309 11.474839 2.448954 2.625613 3.925522 4.371906 0.000000 4.896499 5.350560 11.272701 11.315693 4.979126 2.881696 3.103803 2.183382 2.803283 1.107904 2.181398 4.212284 4.475927 6.356808 7.106052 7.204573 8.472515 8.554748 9.129519 10.592656 3.092223 2.453622 2.779689 3.861676 1.778831 0.000000 6.329271 5.323036 12.219818 12.127989 5.790096 3.902281 3.441629 3.526908 2.188128 2.190954 1.105184 5.382557 4.812310 7.196242 7.835514 8.147787 9.234035 9.501363 9.997910 11.466638 3.925608 4.371876 2.448951 2.625636 2.494046 2.534750 0.000000 5.350436 4.895937 11.214081 11.371623 4.979352 3.103945 2.881701 2.803394 2.183379 2.181426 1.107909 4.476023 4.212205 6.357449 7.205291 7.107154 8.554366 8.475522 9.131038 10.597468 2.779851 3.861762 3.092231 2.453731 2.534779 3.092605 1.778827 0.000000 4.855563 2.353882 5.831650 4.970630 2.702915 4.767618 4.185017 6.238066 5.214410 6.872535 6.604812 4.071591 2.760449 2.183731 1.091090 3.450551 2.168727 3.921526 3.441196 4.660935 6.840341 6.569834 5.224437 5.291097 7.960172 6.785437 7.382766 6.961633 0.000000 2.351998 4.853810 4.828913 5.848528 2.701195 4.184010 4.766531 5.213833 6.237118 6.604085 6.872026 2.758983 4.070187 2.182538 3.450253 1.091132 3.918376 2.168985 3.439673 4.707344 5.224645 5.290344 6.838855 6.569172 7.382339 6.960368 7.959582 6.785526 4.353344 0.000000 6.328777 4.710227 4.053625 2.572626 4.646470 6.953090 6.571019 8.407025 7.685318 9.233056 9.038331 5.921261 5.117341 3.442987 2.177257 3.921794 1.094685 3.433956 2.168333 2.671374 8.899382 8.616902 7.735651 7.697834 10.295827 9.169394 9.860705 9.302857 2.511475 5.012877 0.000000 4.701098 6.327625 2.420364 4.015455 4.642136 6.564743 6.948671 7.678082 8.403092 9.031700 9.228136 5.110439 5.918351 3.440637 3.923620 2.173036 3.436436 1.093208 2.172528 2.760081 7.728739 7.689479 8.895203 8.614351 9.853742 9.295827 10.291053 9.165044 5.014667 2.504450 4.329575 0.000000 7.917699 8.485585 0.994807 2.378035 7.409945 9.605082 9.744319 10.843986 11.119609 12.092964 12.170393 8.188599 8.466419 5.997259 5.689205 5.181167 4.444438 3.775770 3.257977 1.963688 11.004403 10.851166 11.450790 11.207451 12.999029 12.232429 13.174008 12.183734 6.605818 5.820359 4.593022 3.385322 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H13NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.002677"
                                 y3="-2.336213"
                                 z3="-0.327582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.032945"
                                 y3="2.348524"
                                 z3="0.326179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.779465"
                                 y3="-1.096451"
                                 z3="0.420613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.879621"
                                 y3="1.068885"
                                 z3="-0.410588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.564442"
                                 y3="0.009268"
                                 z3="-0.002315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.820825"
                                 y3="-0.682192"
                                 z3="-0.090736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.829577"
                                 y3="0.670736"
                                 z3="0.093311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.045706"
                                 y3="-1.540274"
                                 z3="-0.219477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.065295"
                                 y3="1.512523"
                                 z3="0.225697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.29106"
                                 y3="-0.643565"
                                 z3="-0.459443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.297936"
                                 y3="0.599445"
                                 z3="0.469355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.40132"
                                 y3="-1.158507"
                                 z3="-0.159917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.416355"
                                 y3="1.165917"
                                 z3="0.158451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.868672"
                                 y3="0.018954"
                                 z3="-0.005419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.571529"
                                 y3="1.170743"
                                 z3="-0.453611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.588644"
                                 y3="-1.12294"
                                 z3="0.439008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.976102"
                                 y3="1.174396"
                                 z3="-0.450233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.994267"
                                 y3="-1.111396"
                                 z3="0.429135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.700796"
                                 y3="0.0361"
                                 z3="-0.01248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.183526"
                                 y3="0.092732"
                                 z3="-0.035622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.171348"
                                 y3="-2.142785"
                                 z3="0.70371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.913715"
                                 y3="-2.275398"
                                 z3="-1.036006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.201579"
                                 y3="2.113229"
                                 z3="-0.697151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.94058"
                                 y3="2.249461"
                                 z3="1.041732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.210968"
                                 y3="-1.236002"
                                 z3="-0.303797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.297719"
                                 y3="-0.30678"
                                 z3="-1.514897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.226052"
                                 y3="1.179652"
                                 z3="0.316408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.297048"
                                 y3="0.262653"
                                 z3="1.524833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.021801"
                                 y3="2.053544"
                                 z3="-0.783671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.051225"
                                 y3="-2.012346"
                                 z3="0.771732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.533265"
                                 y3="2.052832"
                                 z3="-0.791195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.555535"
                                 y3="-1.986151"
                                 z3="0.768081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.767782"
                                 y3="-0.990783"
                                 z3="0.379341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16479999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,19H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,17,18,15,16,19,14,6,7,12,13,20,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:33O1O1OO1NC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s5s6;s2s5s7;s5;s14;s14;s15;s16;s17s18;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0963813 0.1439870 0.1296318</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= 10731 NPrTT= 55737 LenC2= 9028 LenP2D= 29406.</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= 226 RedAO= T EigKep= 6.21D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33.</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">-933.461936753539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.560967121786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099030368247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.709490717627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148523595842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.612104148828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.097386568799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.359303742441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.747199593613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.814950312363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.455646569922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.753477871245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061472441118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.903764113866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150286242621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.912572701423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008808587557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.913845704125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001273002702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.913966983283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121279158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.913972873884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005890601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.913974932041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002058157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914097340666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122408625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914097239934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000100732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914097507342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914097634284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914097674575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914097677296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914097677564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914097677651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914097677644</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">-933.914097678</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.295009409280e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.050867541120e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.752005950277e+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=335023082.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174928 IEndB=      174928 NGot=   939524096 MDV=   610349443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349443 LenY=   610297926</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=  25651 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523536 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=334858099.</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= 25651 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 6.37D+02 1.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 3.98D+02 3.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.04D+00 1.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 7.37D-04 3.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.63D-07 5.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.03D-11 2.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.25D-15 3.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 493 with 102 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 190.09 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">292.478 -1.280 184.087 0.657 -7.349 93.692</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">447.356 -12.046 505.897 5.372 -18.209 162.236</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">PT2395.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 05:20:57 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.80780 -18.78644 -18.78639 -18.76197 -14.07388 -10.04066 -10.04059 -10.03542 -9.97385 -9.95123 -9.95076 -9.93063 -9.92695 -9.92688 -9.92137 -9.92082 -9.91878 -9.91872 -9.91740 -9.91732 -1.01225 -1.00124 -0.98560 -0.93111 -0.90179 -0.81239 -0.78704 -0.73849 -0.70790 -0.69659 -0.69270 -0.63168 -0.62125 -0.59330 -0.57856 -0.55723 -0.54712 -0.52200 -0.50537 -0.48362 -0.47043 -0.45002 -0.43390 -0.42980 -0.41568 -0.40913 -0.40740 -0.39932 -0.39809 -0.39621 -0.39029 -0.38552 -0.38132 -0.37848 -0.36638 -0.36228 -0.35893 -0.34058 -0.33582 -0.31652 -0.31161 -0.30894 -0.30772 -0.28621 -0.27241 -0.26140 -0.25689 -0.23909 -0.23565 -0.23173 -0.22038</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.14063 -0.09280 -0.04870 -0.02568 0.00973 0.01554 0.04114 0.06998 0.08457 0.08543 0.09399 0.09516 0.10145 0.10864 0.12507 0.13035 0.13995 0.14398 0.14570 0.14808 0.15277 0.16038 0.16549 0.16901 0.17333 0.18004 0.18755 0.19542 0.19976 0.20437 0.20803 0.21950 0.22843 0.22946 0.24571 0.25195 0.25734 0.25915 0.27032 0.27155 0.27657 0.28892 0.29158 0.30288 0.31176 0.31698 0.31907 0.32638 0.33260 0.33987 0.34320 0.35086 0.35750 0.35926 0.37412 0.38144 0.38310 0.38896 0.38992 0.40587 0.41142 0.41911 0.41976 0.42525 0.42979 0.43898 0.44331 0.44906 0.46208 0.47498 0.48790 0.49268 0.49864 0.50567 0.51109 0.51656 0.52901 0.56954 0.58253 0.59027 0.59243 0.61442 0.61856 0.64366 0.65390 0.66018 0.67161 0.68159 0.69115 0.70102 0.74518 0.75727 0.76634 0.77974 0.79685 0.81792 0.82687 0.83645 0.85108 0.87007 0.88521 0.89854 0.90374 0.92076 0.94347 0.94975 0.95557 0.96199 0.96500 0.97813 1.01378 1.02833 1.04604 1.06405 1.07187 1.07769 1.10089 1.10359 1.11845 1.13464 1.13886 1.17627 1.20983 1.22275 1.25202 1.27328 1.36859 1.38247 1.42082 1.43164 1.47614 1.57944 1.65741 1.71056 1.72396 22.25141 22.33960 22.47211 22.50995 22.53057 22.56417 22.56537 22.57696 22.58985 22.63851 22.64620 22.66011 22.72159 22.76073 22.76885 31.50066 41.46181 41.51302 41.53468 41.54596</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.180090 -0.179156 -0.441844 -0.252631 -0.354638 0.135613 0.135550 -0.493762 -0.493754 -0.416079 -0.416026 0.064522 0.064450 0.493554 -0.344336 -0.341568 -0.363552 -0.333787 0.264722 0.107392 0.239032 0.253221 0.239259 0.253338 0.220216 0.214101 0.220309 0.213960 0.280961 0.279781 0.272210 0.274926 0.384106</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.180090 -0.179156 -0.057738 -0.252631 -0.354638 0.135613 0.135550 -0.001510 -0.001157 0.018239 0.018243 0.064522 0.064450 0.493554 -0.063375 -0.061787 -0.091342 -0.058861 0.264722 0.107392</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.15356107e+00 -5.00824852e-01 1.91117310e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.92477687e+02 -1.27951575e+00 1.84086606e+02 6.57009811e-01 -7.34853486e+00 9.36917768e+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">-2.8380 -0.0006 0.0004 0.0006 5.4782 13.2822 33.5271 34.6972 63.0318</array>
                     </module>
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                        <array dataType="xsd:double" id="a1.58" size="3">-0.000074986 0.000001528 0.000044957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000032652 -0.000001074 0.000014581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000074008 -0.000003220 -0.000042211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000081816 0.000048428 0.000052463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000097496 -0.000031696 -0.000054012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000104051 0.000062961 -0.000018449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000111095 -0.000081572 0.000002196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000302745 0.000049318 0.000022285</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.051977"
                        y3="2.349028"
                        z3="-0.271224"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.743126"
                        y3="-1.12581"
                        z3="-0.465596"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.855667"
                        y3="1.017758"
                        z3="0.418744"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.594369"
                        y3="0.000091"
                        z3="-0.001758"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.853956"
                        y3="-0.682309"
                        z3="0.074376"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.856398"
                        y3="0.674789"
                        z3="-0.076098"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.082796"
                        y3="-1.537319"
                        z3="0.18447"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.088209"
                        y3="1.525627"
                        z3="-0.18494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.323215"
                        y3="-0.640753"
                        z3="0.449246"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.325838"
                        y3="0.624901"
                        z3="-0.448475"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.436683"
                        y3="-1.167125"
                        z3="0.128685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.440882"
                        y3="1.164518"
                        z3="-0.132002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.838779"
                        y3="0.002692"
                        z3="-0.001502"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.548227"
                        y3="1.139577"
                        z3="0.473555"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.552197"
                        y3="-1.131349"
                        z3="-0.475615"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.952791"
                        y3="1.136446"
                        z3="0.467243"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.957877"
                        y3="-1.126924"
                        z3="-0.468486"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.670962"
                        y3="0.005814"
                        z3="-0.000119"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.153997"
                        y3="0.054607"
                        z3="0.021225"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.213289"
                        y3="-2.116157"
                        z3="-0.753079"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.952779"
                        y3="-2.293079"
                        z3="0.982261"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.219648"
                        y3="2.103949"
                        z3="0.752789"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.961514"
                        y3="2.281933"
                        z3="-0.982746"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.246353"
                        y3="-1.224649"
                        z3="0.280961"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.326066"
                        y3="-0.330185"
                        z3="1.512726"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.250764"
                        y3="1.205671"
                        z3="-0.279211"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.328759"
                        y3="0.314355"
                        z3="-1.511967"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.003538"
                        y3="2.016608"
                        z3="0.826554"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.009716"
                        y3="-2.009604"
                        z3="-0.829099"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.514978"
                        y3="2.003433"
                        z3="0.828649"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.514127"
                        y3="-1.995749"
                        z3="-0.830195"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.732035"
                        y3="-1.026029"
                        z3="-0.423849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16479999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,19H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,17,18,15,16,19,14,6,7,12,13,20,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:33O1O1OO1NC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s5s6;s2s5s7;s5;s14;s14;s15;s16;s17s18;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
