<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266833</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.08448"
                        y3="1.58107"
                        z3="-2.26163"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8115"
                        y3="2.29517"
                        z3="-0.42899"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.06279"
                        y3="-1.08947"
                        z3="0.44661"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.69566"
                        y3="0.14225"
                        z3="-1.29422"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.16211"
                        y3="-0.32814"
                        z3="1.08959"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.0843"
                        y3="1.54394"
                        z3="-1.05489"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.33432"
                        y3="-0.4253"
                        z3="-0.27566"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.17875"
                        y3="-0.20273"
                        z3="0.80748"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.65058"
                        y3="-1.02977"
                        z3="2.32021"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.21178"
                        y3="-0.02755"
                        z3="0.12541"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.69639"
                        y3="0.55355"
                        z3="-0.29616"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.14199"
                        y3="-0.87969"
                        z3="1.6370"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.81164"
                        y3="-2.52749"
                        z3="2.08871"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0454"
                        y3="0.44581"
                        z3="-0.66532"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.92836"
                        y3="-0.30461"
                        z3="0.10975"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.30042"
                        y3="-0.78807"
                        z3="-1.05159"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.14055"
                        y3="0.98454"
                        z3="0.41217"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.46981"
                        y3="-0.93577"
                        z3="1.29685"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.33429"
                        y3="-0.52043"
                        z3="-1.95201"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.16966"
                        y3="1.23339"
                        z3="-0.4998"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.26864"
                        y3="0.48398"
                        z3="-1.67694"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.95038"
                        y3="-0.82813"
                        z3="3.16358"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.6277"
                        y3="-0.57427"
                        z3="2.60852"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.80654"
                        y3="-1.37145"
                        z3="2.55125"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.53333"
                        y3="-2.74064"
                        z3="1.28747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.86794"
                        y3="-3.01063"
                        z3="1.80415"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.17666"
                        y3="-3.02861"
                        z3="2.99444"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.41272"
                        y3="0.96992"
                        z3="-1.56504"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.1965"
                        y3="-1.47224"
                        z3="1.92166"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.57095"
                        y3="-1.56762"
                        z3="-1.26744"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.03918"
                        y3="1.5920"
                        z3="1.31122"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.4076"
                        y3="-1.09523"
                        z3="-2.87594"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.8903"
                        y3="2.02618"
                        z3="-0.29596"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.06959"
                        y3="0.69024"
                        z3="-2.38679"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C14H13N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.16749999999985</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/C14H13N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h3-10H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,21,19,20,16,17,18,12,14,10,15,8,11,5,7,6,3,4,1,2/E:(4,5)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:34O1O1O1O1NNNC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s6s8;s8;s9;s11;s7s14;s10;s10;s12s15;s16;s17;s19s20;s9;s9;s12;s13;s13;s13;s14;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3954.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=000266833.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266833</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 6 7 7 8 9 10 11 15 11 12 13 22 23 16 17 14 18 24 25 26 27 15 28 18 19 30 20 31 29 21 32 21 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2191 1.2186 1.2221 1.2207 1.3759 1.4984 1.4566 1.4717 1.4628 1.4345 1.4402 1.524 1.1145 1.116 1.4041 1.4033 1.4028 1.3718 1.091 1.0992 1.0977 1.0976 1.3941 1.1041 1.4205 1.3969 1.0892 1.3974 1.0898 1.0983 1.3991 1.0906 1.399 1.0906 1.0899</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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">8 8 9 1 1 2 3 3 4 5 5 11 5 5 5 13 13 22 5 5 16 6 6 8 8 8 18 9 9 9 25 25 26 11 11 15 7 7 14 10 10 19 10 10 20 12 12 15 16 16 21 17 17 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">9 10 10 2 11 11 4 15 15 11 12 12 13 22 23 22 23 23 16 17 17 8 14 14 18 24 24 25 26 27 26 27 27 15 28 28 14 18 18 19 30 30 20 31 31 15 29 29 21 32 32 21 33 33 20 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">121.9204 123.2103 113.9116 124.9102 117.2184 117.8147 124.7069 117.5196 117.7735 123.878 119.3951 116.7166 111.7068 109.3869 107.8474 111.0464 110.3543 106.3045 119.2464 119.3744 121.343 124.0539 115.2231 120.5963 121.5843 119.2682 119.1423 111.7572 112.3986 111.0063 106.8663 107.1355 107.3901 120.2732 119.8622 119.8583 120.4428 119.589 119.9562 118.8991 120.7627 120.3351 118.8494 120.6012 120.5073 120.099 121.2865 118.6114 120.3368 119.6599 120.0025 120.3879 119.6112 119.9958 120.1827 119.9045 119.9097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">9 9 10 10 8 8 8 10 10 10 8 8 9 9 1 1 2 2 3 3 4 4 5 5 12 12 5 5 11 11 5 5 5 22 22 22 23 23 23 5 5 17 17 5 5 16 16 6 6 8 8 8 8 24 24 11 11 28 28 7 7 14 14 10 10 30 30 10 10 31 31 16 16 32 32 17 17 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">11 12 11 12 13 22 23 13 22 23 16 17 16 17 8 14 8 14 14 18 14 18 6 14 6 14 18 24 18 24 25 26 27 25 26 27 25 26 27 19 30 19 30 20 31 20 31 15 28 15 28 15 29 15 29 7 18 7 18 12 29 12 29 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-174.615 6.5935 17.2702 -161.5213 -87.5183 35.8386 151.0506 81.6171 -155.026 -39.8141 63.2493 -118.9114 -105.7267 72.1126 -140.8611 43.2219 41.7415 -134.1755 179.5754 0.8384 -0.4883 -179.2253 15.7469 -168.5447 -165.4319 10.2766 171.1043 -8.0652 -7.7725 173.0581 -60.0412 60.1159 -179.5836 177.5471 -62.2958 58.0048 59.9277 -179.9152 -59.6147 178.0753 -2.5588 0.28 179.6459 -177.8722 4.4748 -0.0797 -177.7327 170.2452 -8.831 -5.825 175.0988 0.7199 -178.6341 179.8904 0.5364 179.6739 -1.5937 -1.2498 177.4825 -177.0901 2.281 4.1667 -176.4622 -0.4117 179.2422 -179.7804 -0.1265 0.0095 -179.1663 177.6647 -1.5111 0.3482 179.6963 -179.3046 0.0435 -0.1432 -179.4913 179.0294 -0.3187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 60511 LenC2= 10288 LenP2D= 33619.</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= 236 RedAO= T EigKep= 3.23D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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 14 out of a maximum of 181</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="96">0.00306 0.00459 0.00859 0.00867 0.00940 0.01245 0.01568 0.01656 0.01684 0.01890 0.01962 0.02028 0.02058 0.02071 0.02086 0.02100 0.02102 0.02109 0.02111 0.02113 0.02117 0.02137 0.02207 0.02598 0.03448 0.04325 0.05347 0.05501 0.05722 0.09304 0.09583 0.09743 0.13023 0.15412 0.15836 0.15945 0.15987 0.15995 0.15999 0.16000 0.16001 0.16026 0.16054 0.16184 0.21250 0.21687 0.21965 0.22077 0.22473 0.22773 0.23256 0.24462 0.24838 0.24918 0.24953 0.25001 0.25014 0.25224 0.27384 0.29124 0.29980 0.31910 0.32342 0.32600 0.33028 0.33333 0.33783 0.33890 0.33952 0.34015 0.34744 0.34746 0.34797 0.34821 0.34841 0.34905 0.36183 0.37274 0.38257 0.39638 0.41489 0.41685 0.41818 0.43941 0.45350 0.45518 0.45602 0.45882 0.46306 0.49581 0.52964 0.61584 0.74409 0.94715 0.95683 0.95939</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.22563004D-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">0.00193826 0.00000166 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000105 0.00000044 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.44225 2.44244 2.44962 2.44572 2.62865 2.82024 2.73480 2.79430 2.77346 2.73220 2.71749 2.91778 2.08456 2.08526 2.67979 2.67622 2.65612 2.63633 2.06333 2.08595 2.08657 2.08811 2.65390 2.06595 2.67961 2.66709 2.07010 2.66495 2.06837 2.06585 2.67146 2.06964 2.67277 2.06955 2.06914 2.10405 2.13316 2.02903 2.16508 2.05799 2.05884 2.16461 2.05496 2.06360 2.16149 2.10183 2.01966 1.98261 1.89453 1.87026 1.94668 1.90552 1.85868 2.08768 2.10246 2.09211 2.14213 2.00501 2.13094 2.13558 2.08060 2.06568 1.93140 1.95497 1.91757 1.88436 1.88515 1.88841 2.08330 2.09567 2.10332 2.08707 2.09052 2.10542 2.09226 2.09439 2.09647 2.09229 2.09468 2.09496 2.08631 2.11822 2.07817 2.10067 2.08515 2.09731 2.10207 2.08550 2.09533 2.08686 2.09809 2.09821 -2.80928 0.35519 0.53646 -2.58225 -1.66180 0.51439 2.51536 1.28736 -2.81963 -0.81866 0.79700 -2.39112 -2.14867 0.94639 -2.63602 0.61202 0.55757 -2.47758 3.11029 -0.01137 -0.03327 3.12825 0.24730 -3.00832 -2.91620 0.11138 3.05287 -0.03260 -0.06763 3.13008 -1.02713 1.07655 -3.10731 3.10820 -1.07131 1.02802 1.05893 -3.12058 -1.02125 3.09966 -0.02948 0.00432 -3.12482 -3.08675 0.10864 0.00819 -3.07961 2.95961 -0.13660 -0.07629 3.11068 -0.01007 -3.11770 3.07586 -0.03177 -3.12926 -0.00778 -0.03325 3.08824 -3.11138 -0.00296 0.05036 -3.12441 -0.01390 3.13872 3.11523 -0.01534 -0.01125 -3.12730 3.07654 -0.03951 0.01087 -3.13952 3.14137 -0.00903 0.00175 -3.13104 3.11765 -0.01514</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00007 -0.00013 -0.00002 -0.00005 0.00029 -0.00006 0.00009 0.00009 0.00016 0.00006 0.00005 0.00001 -0.00005 0.00005 0.00012 0.00004 0.00018 0.00012 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00008 -0.00015 -0.00003 -0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00002 -0.00006 -0.00001 0.00000 -0.00021 0.00026 -0.00005 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00038 -0.00028 -0.00010 -0.00005 0.00001 0.00007 -0.00001 -0.00001 -0.00001 0.00003 0.00005 -0.00008 0.00009 -0.00014 0.00005 0.00008 -0.00007 -0.00001 -0.00005 0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00008 0.00006 0.00002 -0.00005 -0.00005 0.00010 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 0.00005 0.00009 0.00007 0.00002 -0.00001 0.00001 0.00004 0.00001 0.00003 0.00002 -0.00002 0.00005 0.00002 -0.00011 -0.00008 0.00014 0.00016 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00001 0.00006 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00001 0.00005 0.00004 0.00005 0.00002 0.00001 0.00009 -0.00013 -0.00010 0.00007 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00032 -0.00031 0.00014 -0.00010 -0.00008 0.00001 0.00000 -0.00001 0.00010 0.00003 -0.00012 -0.00006 -0.00001 0.00002 0.00000 0.00004 0.00001 0.00016 -0.00019 0.00002 0.00004 -0.00012 0.00006 0.00003 0.00006 -0.00008 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00007 -0.00002 0.00005 -0.00003 0.00000 -0.00004 0.00004 0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00024 -0.00061 0.00011 -0.00074 0.00160 0.00155 0.00157 0.00179 0.00174 0.00176 0.00155 0.00126 0.00139 0.00110 -0.00058 -0.00040 0.00013 0.00031 -0.00011 0.00001 0.00006 0.00018 -0.00032 -0.00053 0.00050 0.00029 0.00047 0.00035 -0.00032 -0.00044 -0.00023 -0.00021 -0.00022 -0.00018 -0.00016 -0.00016 -0.00022 -0.00020 -0.00020 -0.00014 -0.00016 0.00015 0.00014 0.00007 0.00012 -0.00021 -0.00016 -0.00027 -0.00024 -0.00008 -0.00005 0.00013 0.00001 0.00026 0.00014 -0.00001 -0.00013 -0.00004 -0.00016 -0.00002 0.00010 0.00010 0.00022 -0.00002 -0.00008 -0.00001 -0.00006 0.00014 0.00005 0.00009 0.00000 -0.00005 0.00000 0.00001 0.00006 -0.00001 -0.00006 0.00008 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00002 -0.00022 -0.00010 -0.00014 0.00044 -0.00015 -0.00002 0.00045 0.00057 -0.00020 0.00005 0.00004 -0.00009 0.00013 0.00022 0.00010 0.00047 0.00022 0.00002 -0.00006 0.00000 -0.00007 0.00008 -0.00028 -0.00030 -0.00006 -0.00001 0.00008 -0.00003 -0.00012 0.00005 -0.00003 -0.00013 -0.00001 0.00001 -0.00037 -0.00025 0.00079 -0.00020 0.00011 0.00003 0.00003 0.00006 -0.00009 0.00041 -0.00042 0.00000 0.00003 -0.00013 0.00075 -0.00031 -0.00018 -0.00013 -0.00030 0.00060 -0.00029 -0.00030 0.00013 0.00015 0.00012 -0.00038 0.00024 -0.00031 0.00018 -0.00013 0.00009 0.00011 0.00007 -0.00047 0.00032 0.00017 -0.00025 -0.00030 0.00055 0.00018 -0.00030 0.00012 0.00013 -0.00005 -0.00010 -0.00032 0.00026 0.00007 -0.00005 0.00007 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00200 0.00237 0.00092 0.00128 -0.00125 -0.00174 -0.00157 -0.00034 -0.00083 -0.00066 0.00002 0.00028 -0.00090 -0.00063 -0.00095 -0.00076 0.00046 0.00065 0.00035 0.00036 0.00026 0.00027 0.00026 0.00005 -0.00009 -0.00030 -0.00049 0.00000 -0.00016 0.00033 0.00030 0.00032 0.00044 0.00069 0.00072 0.00084 0.00115 0.00117 0.00129 0.00026 0.00050 -0.00003 0.00021 -0.00055 -0.00026 -0.00029 0.00000 0.00036 -0.00026 0.00058 -0.00004 0.00036 0.00016 -0.00015 -0.00035 -0.00038 -0.00040 0.00025 0.00023 -0.00009 0.00011 -0.00007 0.00013 0.00024 0.00026 -0.00001 0.00001 0.00040 0.00031 0.00011 0.00002 -0.00013 -0.00020 -0.00015 -0.00022 -0.00019 -0.00012 -0.00009 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00003 -0.00018 -0.00006 -0.00009 0.00045 -0.00014 0.00007 0.00032 0.00047 -0.00012 0.00008 0.00006 -0.00010 0.00013 0.00023 0.00008 0.00043 0.00023 0.00000 -0.00007 -0.00001 -0.00007 0.00010 -0.00026 -0.00031 -0.00006 -0.00002 0.00007 -0.00003 -0.00012 0.00003 -0.00004 -0.00013 -0.00002 0.00001 -0.00036 0.00007 0.00048 -0.00006 0.00001 -0.00005 0.00004 0.00007 -0.00010 0.00051 -0.00039 -0.00012 -0.00003 -0.00014 0.00077 -0.00031 -0.00014 -0.00012 -0.00014 0.00041 -0.00027 -0.00026 0.00001 0.00021 0.00014 -0.00032 0.00016 -0.00031 0.00020 -0.00017 0.00010 0.00011 0.00008 -0.00045 0.00033 0.00014 -0.00023 -0.00026 0.00048 0.00016 -0.00025 0.00009 0.00013 -0.00009 -0.00005 -0.00027 0.00023 0.00005 -0.00004 0.00007 -0.00003 0.00001 0.00005 -0.00005 0.00002 0.00003 -0.00005 0.00224 0.00175 0.00103 0.00054 0.00034 -0.00019 0.00000 0.00145 0.00091 0.00110 0.00157 0.00154 0.00049 0.00047 -0.00154 -0.00116 0.00059 0.00097 0.00024 0.00037 0.00032 0.00045 -0.00006 -0.00048 0.00041 -0.00001 -0.00002 0.00035 -0.00048 -0.00011 0.00007 0.00012 0.00023 0.00052 0.00056 0.00067 0.00093 0.00098 0.00109 0.00012 0.00034 0.00013 0.00035 -0.00048 -0.00014 -0.00050 -0.00016 0.00009 -0.00050 0.00050 -0.00009 0.00049 0.00017 0.00011 -0.00021 -0.00039 -0.00053 0.00021 0.00007 -0.00011 0.00021 0.00003 0.00035 0.00022 0.00018 -0.00001 -0.00005 0.00054 0.00035 0.00020 0.00001 -0.00018 -0.00020 -0.00014 -0.00016 -0.00020 -0.00018 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.44228 2.44226 2.44956 2.44562 2.62911 2.82010 2.73488 2.79462 2.77393 2.73207 2.71757 2.91784 2.08445 2.08539 2.68002 2.67631 2.65655 2.63656 2.06333 2.08588 2.08655 2.08804 2.65399 2.06569 2.67930 2.66703 2.07008 2.66502 2.06834 2.06574 2.67150 2.06960 2.67263 2.06953 2.06914 2.10370 2.13324 2.02950 2.16501 2.05800 2.05879 2.16465 2.05503 2.06350 2.16200 2.10144 2.01954 1.98258 1.89439 1.87103 1.94637 1.90538 1.85856 2.08754 2.10287 2.09184 2.14187 2.00502 2.13115 2.13573 2.08028 2.06584 1.93109 1.95517 1.91740 1.88446 1.88526 1.88849 2.08285 2.09600 2.10346 2.08684 2.09027 2.10590 2.09242 2.09414 2.09655 2.09242 2.09459 2.09491 2.08604 2.11845 2.07821 2.10063 2.08522 2.09728 2.10208 2.08554 2.09528 2.08688 2.09812 2.09815 -2.80704 0.35695 0.53749 -2.58171 -1.66146 0.51420 2.51536 1.28881 -2.81871 -0.81756 0.79857 -2.38958 -2.14818 0.94686 -2.63755 0.61086 0.55816 -2.47661 3.11053 -0.01100 -0.03295 3.12870 0.24724 -3.00879 -2.91579 0.11137 3.05285 -0.03226 -0.06811 3.12997 -1.02706 1.07666 -3.10708 3.10872 -1.07074 1.02870 1.05986 -3.11960 -1.02016 3.09978 -0.02914 0.00445 -3.12447 -3.08722 0.10850 0.00769 -3.07977 2.95970 -0.13710 -0.07579 3.11058 -0.00958 -3.11753 3.07597 -0.03198 -3.12965 -0.00830 -0.03304 3.08831 -3.11148 -0.00275 0.05040 -3.12406 -0.01368 3.13890 3.11522 -0.01539 -0.01072 -3.12695 3.07674 -0.03949 0.01069 -3.13972 3.14122 -0.00919 0.00155 -3.13122 3.11764 -0.01513</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">0.000383 0.000070 0.008309 0.001938</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.169424e-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 4 5 5 5 6 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 6 7 7 8 9 10 11 15 11 12 13 22 23 16 17 14 18 24 25 26 27 15 28 18 19 30 20 31 29 21 32 21 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2924 1.2925 1.2963 1.2942 1.391 1.4924 1.4472 1.4787 1.4677 1.4458 1.438 1.544 1.1031 1.1035 1.4181 1.4162 1.4056 1.3951 1.0919 1.1038 1.1042 1.105 1.4044 1.0933 1.418 1.4114 1.0954 1.4102 1.0945 1.0932 1.4137 1.0952 1.4144 1.0952 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">8 8 9 1 1 2 3 3 4 5 5 11 5 5 5 13 13 22 5 5 16 6 6 8 8 8 18 9 9 9 25 25 26 11 11 15 7 7 14 10 10 19 10 10 20 12 12 15 16 16 21 17 17 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">9 10 10 2 11 11 4 15 15 11 12 12 13 22 23 22 23 23 16 17 17 8 14 14 18 24 24 25 26 27 26 27 27 15 28 28 14 18 18 19 30 30 20 31 31 15 29 29 21 32 32 21 33 33 20 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.5534 122.2212 116.2547 124.0497 117.9144 117.963 124.0233 117.7408 118.2358 123.844 120.426 115.718 113.5953 108.5484 107.1581 111.5365 109.1782 106.4944 119.6152 120.4621 119.8691 122.735 114.8787 122.0937 122.3599 119.2096 118.3549 110.6611 112.0115 109.8686 107.966 108.011 108.198 119.3642 120.0728 120.5113 119.5802 119.7783 120.6316 119.8777 119.9998 120.1186 119.8794 120.0164 120.0323 119.5369 121.3649 119.0701 120.3595 119.4705 120.1669 120.4398 119.4902 120.0538 119.5681 120.2116 120.2184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =   -0.0002|-DE/DX =    0.0003|-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 =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">9 9 10 10 8 8 8 10 10 10 8 8 9 9 1 1 2 2 3 3 4 4 5 5 12 12 5 5 11 11 5 5 5 22 22 22 23 23 23 5 5 17 17 5 5 16 16 6 6 8 8 8 8 24 24 11 11 28 28 7 7 14 14 10 10 30 30 10 10 31 31 16 16 32 32 17 17 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">11 12 11 12 13 22 23 13 22 23 16 17 16 17 8 14 8 14 14 18 14 18 6 14 6 14 18 24 18 24 25 26 27 25 26 27 25 26 27 19 30 19 30 20 31 20 31 15 28 15 28 15 29 15 29 7 18 7 18 12 29 12 29 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-160.96 20.3511 30.737 -147.9519 -95.2144 29.4726 144.1194 73.7603 -161.5527 -46.9059 45.665 -137.0013 -123.1096 54.2241 -151.0326 35.0663 31.9465 -141.9546 178.2067 -0.6513 -1.9064 179.2356 14.169 -172.3638 -167.0858 6.3814 174.9166 -1.8681 -3.8748 179.3405 -58.8501 61.6817 -178.0357 178.0869 -61.3813 58.9013 60.6721 -178.7961 -58.5135 177.5973 -1.6894 0.2475 -179.0391 -176.8575 6.2244 0.4694 -176.4487 169.5733 -7.8268 -4.3712 178.2287 -0.5769 -178.6311 176.234 -1.8201 -179.2936 -0.4455 -1.9051 176.9429 -178.2687 -0.1697 2.8855 -179.0155 -0.7962 179.8353 178.4895 -0.8789 -0.6448 -179.1812 176.2728 -2.2635 0.6229 -179.8813 179.987 -0.5172 0.1003 -179.3955 178.6284</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.084475"
                                 y3="1.581067"
                                 z3="-2.261631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.811503"
                                 y3="2.295169"
                                 z3="-0.428986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.062786"
                                 y3="-1.089469"
                                 z3="0.446608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.695664"
                                 y3="0.142249"
                                 z3="-1.294224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.162106"
                                 y3="-0.328135"
                                 z3="1.089594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.084303"
                                 y3="1.543935"
                                 z3="-1.054889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.334322"
                                 y3="-0.425303"
                                 z3="-0.275658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.178751"
                                 y3="-0.202731"
                                 z3="0.807476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.650575"
                                 y3="-1.029766"
                                 z3="2.320211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.211785"
                                 y3="-0.027549"
                                 z3="0.125414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.696389"
                                 y3="0.553548"
                                 z3="-0.296157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.141993"
                                 y3="-0.879691"
                                 z3="1.637002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.811644"
                                 y3="-2.527494"
                                 z3="2.088708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.045402"
                                 y3="0.445805"
                                 z3="-0.665324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.92836"
                                 y3="-0.30461"
                                 z3="0.109745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.300419"
                                 y3="-0.788073"
                                 z3="-1.051588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.140552"
                                 y3="0.984539"
                                 z3="0.412169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.469814"
                                 y3="-0.935771"
                                 z3="1.296845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.334292"
                                 y3="-0.520431"
                                 z3="-1.952013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.169663"
                                 y3="1.233393"
                                 z3="-0.499799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.268638"
                                 y3="0.483984"
                                 z3="-1.676936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.950376"
                                 y3="-0.828133"
                                 z3="3.163585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.627703"
                                 y3="-0.574265"
                                 z3="2.608521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.806537"
                                 y3="-1.371452"
                                 z3="2.551254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.533333"
                                 y3="-2.740642"
                                 z3="1.287471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.867938"
                                 y3="-3.01063"
                                 z3="1.804151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.176661"
                                 y3="-3.028605"
                                 z3="2.994438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.412715"
                                 y3="0.969924"
                                 z3="-1.565038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.196499"
                                 y3="-1.472244"
                                 z3="1.921662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.570951"
                                 y3="-1.567615"
                                 z3="-1.267444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.039183"
                                 y3="1.592004"
                                 z3="1.311221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.407595"
                                 y3="-1.095225"
                                 z3="-2.875941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.890297"
                                 y3="2.026182"
                                 z3="-0.295964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.069592"
                                 y3="0.690235"
                                 z3="-2.386785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h3-10H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,21,19,20,16,17,18,12,14,10,15,8,11,5,7,6,3,4,1,2/E:(4,5)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:34O1O1O1O1NNNC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s6s8;s8;s9;s11;s7s14;s10;s10;s12s15;s16;s17;s19s20;s9;s9;s12;s13;s13;s13;s14;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.161320 0.000000 6.264974 6.835913 0.000000 4.926372 5.976001 2.163886 0.000000 4.053360 3.051349 6.304153 6.341713 0.000000 1.219053 1.218576 5.973427 4.986992 3.043865 0.000000 5.102040 5.822713 1.222066 1.220721 5.664281 4.899933 0.000000 3.551090 2.957862 4.976980 4.993862 1.375941 2.566796 4.300173 0.000000 5.551587 4.395147 6.970163 7.396790 1.498435 4.524207 6.551557 2.513720 0.000000 3.682179 2.768243 7.358684 7.053868 1.456647 2.896352 6.570433 2.492099 2.477202 0.000000 2.300722 2.307515 4.724048 4.142403 2.480257 1.471741 3.767377 1.434543 3.854933 2.995475 0.000000 4.730012 4.261947 4.102885 4.718583 2.431613 3.824139 3.749093 1.440216 2.878842 3.776092 2.447415 0.000000 6.277021 5.531468 7.212641 7.804922 2.501461 5.426089 6.912477 3.317793 1.524049 3.203804 4.633641 3.412223 0.000000 2.771687 3.411438 3.563434 2.740721 3.737222 2.427611 2.479884 2.464574 4.975035 4.355797 1.402758 2.806028 5.594819 0.000000 4.155344 4.586465 2.298968 2.300908 4.206254 3.721509 1.462816 2.838584 5.136016 5.147630 2.425466 2.419574 5.596887 1.394084 0.000000 3.572779 3.480070 7.520121 7.061837 2.468190 3.217055 6.689803 3.153574 3.442345 1.404132 3.369196 4.368880 3.622975 4.534073 5.377970 0.000000 4.231531 2.801743 8.461528 8.063964 2.469062 3.435963 7.637703 3.547344 3.149298 1.403267 3.925506 4.828640 4.112318 5.324035 6.211687 2.447562 0.000000 4.968608 4.917775 2.733136 3.581923 3.688227 4.266510 2.491934 2.454750 4.246613 4.910650 2.810830 1.371846 4.635894 2.437003 1.420505 5.319030 5.995536 0.000000 4.024938 4.075743 8.751463 8.084060 3.742558 3.953336 7.850277 4.478525 4.620197 2.412189 4.487948 5.748671 4.761742 5.615184 6.596835 1.396886 2.809239 6.664475 0.000000 4.617642 3.522729 9.567105 8.967482 3.742985 4.134577 8.667138 4.762365 4.406830 2.411255 4.917532 6.102846 5.138569 6.266955 7.288273 2.808001 1.397384 7.212202 2.425421 0.000000 4.527146 4.097506 9.698488 8.978973 4.238368 4.361089 8.763635 5.140345 5.012273 2.782225 5.153919 6.489740 5.411644 6.394679 7.457271 2.425505 2.426416 7.501054 1.399114 1.398950 0.000000 6.025623 4.762443 6.603664 7.258889 2.143890 4.916535 6.318125 2.686504 1.114547 3.385642 4.073167 2.590583 2.187458 5.025748 4.964334 4.426274 3.956380 3.897949 5.652175 5.294722 6.013581 0.000000 5.976600 4.556170 8.005181 8.329257 2.125016 4.937229 7.537272 3.355292 1.115967 2.576375 4.556172 3.904836 2.179739 5.796250 6.098068 3.680927 2.741687 5.275970 4.615261 3.912406 4.709321 1.784929 0.000000 5.692329 4.994396 4.756543 5.674883 2.664679 4.722006 4.618647 2.191070 2.491491 4.098907 3.438823 1.090970 2.899182 3.896612 3.406061 4.793118 5.070098 2.128344 6.176578 6.391925 6.861314 1.938269 3.526016 0.000000 6.174643 5.591987 7.818852 8.199671 2.782015 5.462783 7.414098 3.745235 2.184699 2.968946 4.877568 4.134408 1.099203 5.910302 6.095193 3.055809 3.874512 5.318752 4.008133 4.654553 4.711391 3.111792 2.539147 3.824469 0.000000 6.206557 5.756873 6.380225 7.105930 2.791578 5.434359 6.170335 3.158040 2.191497 3.677343 4.422870 2.934052 1.097713 5.151000 4.960387 3.891916 4.802475 3.962700 5.137389 5.849898 5.991248 2.572577 3.111215 2.459458 1.764481 0.000000 7.347658 6.475033 7.915888 8.699183 3.456919 6.456248 7.737158 4.279758 2.174099 4.151972 5.649270 4.180183 1.097587 6.579605 6.465512 4.626621 4.868524 5.371360 5.665547 5.860578 6.207768 2.524770 2.525105 3.441226 1.767448 1.769142 0.000000 2.505881 3.666397 3.912888 2.443408 4.638036 2.612439 2.702172 3.463313 5.966929 5.023801 2.174673 3.910098 6.589917 1.104131 2.166847 5.056463 5.894772 3.438795 5.949706 6.673219 6.699936 6.074806 6.723758 5.000571 6.809442 6.161082 7.605224 0.000000 6.042131 5.981892 2.409425 3.898205 4.582440 5.359184 2.686809 3.458305 4.883519 5.879046 3.908082 2.157115 5.120835 3.420005 2.172167 6.286844 6.962224 1.098304 7.652616 8.212447 8.514987 4.376508 5.932914 2.473553 5.902712 4.347423 5.695960 4.328461 0.000000 3.693649 4.025031 6.868265 6.495754 2.694270 3.455003 6.095963 3.038035 3.628621 2.173137 3.253239 4.033499 3.499008 4.182633 4.871923 1.089221 3.434856 4.827275 2.162082 3.897208 3.413833 4.534971 4.138426 4.502597 2.971492 3.465720 4.545879 4.732574 5.736556 0.000000 4.745801 2.912957 8.577864 8.289632 2.694340 3.785776 7.807451 3.718862 3.133683 2.171101 4.197208 4.868022 4.368249 5.574362 6.375912 3.434153 1.089763 6.061262 3.898483 2.164805 3.415897 3.694784 2.558325 5.010920 4.362140 5.112878 4.992714 6.195405 6.974667 4.334560 0.000000 4.442349 4.921591 9.098721 8.348412 4.621268 4.617972 8.194361 5.217852 5.485563 3.402650 5.120198 6.411853 5.407975 6.082498 7.048668 2.156025 3.899795 7.209820 1.090598 3.413101 2.161691 6.525729 5.564077 6.876747 4.561330 5.658789 6.301945 6.313423 8.171487 2.486700 4.988913 0.000000 5.367526 4.089818 10.455743 9.820202 4.621903 4.889387 9.544830 5.646316 5.165171 3.401440 5.777518 6.969145 5.991722 7.123057 8.168757 3.898521 2.155941 8.092060 3.413047 1.090585 2.161462 5.969805 4.507515 7.218344 5.548437 6.779331 6.613731 7.487337 9.085875 4.987706 2.489614 4.312525 0.000000 5.231984 4.953798 10.670546 9.841453 5.328296 5.230283 9.702313 6.208526 6.066621 3.872134 6.134814 7.565667 6.402971 7.324364 8.437394 3.411226 3.412031 8.547261 2.160094 2.160002 1.089932 7.076722 5.702181 7.947558 5.630602 6.993872 7.152369 7.532490 9.569080 4.311763 4.314046 2.487845 2.487656 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5912392 0.2040237 0.1690682</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-14.21566 -14.06835 -10.00098 -9.97755 -9.96875 -9.96708 -9.96583 -9.94824 -9.94325 -9.93843 -9.92752 -9.92588 -9.92381 -9.92293 -9.92178 -9.91223 -1.17767 -1.16593 -1.00647 -0.99500 -0.91853 -0.83254 -0.80159 -0.77025 -0.74260 -0.72313 -0.70293 -0.69639 -0.66023 -0.64274 -0.60647 -0.57640 -0.57108 -0.56537 -0.52848 -0.51543 -0.50999 -0.49733 -0.49124 -0.48285 -0.47713 -0.46845 -0.44894 -0.44239 -0.44024 -0.43751 -0.42307 -0.41183 -0.40742 -0.40289 -0.39722 -0.39473 -0.36984 -0.36438 -0.35122 -0.34701 -0.33856 -0.32939 -0.32842 -0.30185 -0.28310 -0.27926 -0.26774 -0.26352 -0.25439 -0.25325 -0.24497 -0.24051 -0.23598 -0.20783</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.11858 -0.11552 -0.06486 -0.06168 -0.05443 -0.03441 0.04354 0.06125 0.06677 0.07262 0.07564 0.08151 0.08998 0.10474 0.11126 0.11862 0.12206 0.12838 0.12891 0.14081 0.14333 0.14777 0.15112 0.15380 0.16149 0.16378 0.17828 0.19104 0.20030 0.20315 0.20701 0.23184 0.23296 0.23698 0.24391 0.25294 0.25803 0.26454 0.26771 0.27396 0.27500 0.27841 0.29366 0.29943 0.30038 0.30393 0.32132 0.32350 0.32588 0.33117 0.33937 0.34516 0.35545 0.35736 0.36468 0.37482 0.37624 0.38324 0.39135 0.39252 0.40060 0.41084 0.41190 0.41549 0.42389 0.44317 0.45169 0.45285 0.46533 0.46928 0.48030 0.48535 0.49955 0.51017 0.52745 0.53232 0.54550 0.55160 0.56576 0.57746 0.59316 0.59529 0.59901 0.61484 0.62156 0.62591 0.64040 0.64280 0.64957 0.66456 0.67576 0.69052 0.69634 0.70605 0.71733 0.72059 0.74368 0.75784 0.78342 0.80963 0.80979 0.83240 0.84145 0.86406 0.88700 0.89798 0.90752 0.91024 0.92104 0.93360 0.95227 0.97042 0.98312 1.00508 1.01968 1.04686 1.05091 1.06819 1.08106 1.09115 1.10090 1.11290 1.13407 1.14660 1.16735 1.17684 1.23251 1.24736 1.29841 1.32278 1.35608 1.37422 1.38765 1.44679 1.49882 1.54920 1.59425 1.64446 1.78731 1.81926 22.23899 22.32205 22.49545 22.53184 22.54034 22.54658 22.56160 22.61100 22.63313 22.63987 22.66261 22.70705 22.75952 22.77074 31.32591 31.35045 31.55304 41.47809 41.49426 41.58443 41.60754</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
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                  </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="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.0229 3.4551 10.5679 3.5667 4.8144 1.6143</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-191.2190 -0.9570 33.8581 9.1297 49.6033 5.4520 -16.1288 -22.3855 12.7661 -1.0784</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6573.7754 -1109.1989 -1345.8159 176.9745 90.7437 196.6656 331.2549 -70.5324 327.7651 -1109.9234 -1124.6552 -399.2649 122.7925 -58.5139 70.0248</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-2.093343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.855092"
                                 y3="2.347906"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="5.13135"
                                 y3="-1.266403"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.239556"
                                 z3="-1.39488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.157556"
                                 y3="-0.285328"
                                 z3="1.095456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.001517"
                                 y3="1.716174"
                                 z3="-0.872794">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="4.361319"
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                           </atom>
                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.608524"
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                                 z3="2.409735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.600278"
                                 z3="-0.260464">
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                           </atom>
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                           <atom elementType="C"
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                                 y3="0.502088"
                                 z3="-0.662356">
                              <property dictRef="g:atomicType">
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                           </atom>
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                           <atom elementType="C"
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                                 y3="0.756815"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="2.480898"
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                                 x3="-2.829288"
                                 y3="-2.475976"
                                 z3="1.631656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.166458"
                                 y3="-2.966251"
                                 z3="2.060781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.366883"
                                 y3="-2.648399"
                                 z3="3.349259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.472719"
                                 y3="1.136259"
                                 z3="-1.468489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.176178"
                                 y3="-1.815998"
                                 z3="1.626501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.249949"
                                 y3="-1.313438"
                                 z3="-1.398306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.35284"
                                 y3="1.288869"
                                 z3="1.3826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.066637"
                                 y3="-0.976512"
                                 z3="-3.082255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.203241"
                                 y3="1.560338"
                                 z3="-0.272551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.064332"
                                 y3="0.444631"
                                 z3="-2.521083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h3-10H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,21,19,20,16,17,18,12,14,10,15,8,11,5,7,6,3,4,1,2/E:(4,5)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:34O1O1O1O1NNNC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s6s8;s8;s9;s11;s7s14;s10;s10;s12s15;s16;s17;s19s20;s9;s9;s12;s13;s13;s13;s14;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.282828 0.000000 6.334658 7.005624 0.000000 4.877164 6.126394 2.287523 0.000000 4.197488 2.922658 6.416240 6.439478 0.000000 1.292383 1.292484 6.048535 5.010250 3.035859 0.000000 5.086275 5.934710 1.296283 1.294217 5.717884 4.904353 0.000000 3.664007 2.939947 5.064757 5.074818 1.391024 2.566912 4.331321 0.000000 5.661397 4.140901 7.080033 7.493129 1.492406 4.454215 6.602823 2.504561 0.000000 3.912872 2.755992 7.425886 7.116901 1.447196 2.980601 6.585896 2.485163 2.496495 0.000000 2.376141 2.376828 4.792733 4.179714 2.503100 1.478680 3.768046 1.445817 3.839648 3.036761 0.000000 4.809898 4.278768 4.170887 4.801779 2.455389 3.821103 3.771220 1.438033 2.912643 3.737310 2.441879 0.000000 6.634091 5.415929 7.510764 8.150886 2.540866 5.545422 7.180467 3.418139 1.544024 3.197715 4.796033 3.494626 0.000000 2.775271 3.518965 3.640109 2.774674 3.779501 2.431219 2.482181 2.495075 4.992298 4.390397 1.405558 2.821961 5.824812 0.000000 4.175891 4.685457 2.367586 2.371978 4.251571 3.728984 1.467652 2.863906 5.171723 5.157287 2.425648 2.430515 5.822449 1.404382 0.000000 3.732176 3.429642 7.405646 6.930817 2.476625 3.200828 6.518392 3.037605 3.605517 1.418086 3.257473 4.189573 3.880082 4.392773 5.205501 0.000000 4.569537 2.981407 8.684291 8.289667 2.485572 3.684319 7.814363 3.664151 3.058400 1.416197 4.124522 4.924105 3.857404 5.521625 6.381576 2.452940 0.000000 5.025519 4.992336 2.776559 3.656897 3.740403 4.278477 2.496364 2.482288 4.304520 4.903229 2.816119 1.395084 4.806830 2.451994 1.417987 5.138886 6.137839 0.000000 4.250329 4.141022 8.643842 7.962424 3.768543 4.028977 7.694358 4.411610 4.777600 2.448863 4.441042 5.598306 4.949922 5.518618 6.452926 1.411361 2.826458 6.505487 0.000000 5.009483 3.789141 9.760446 9.171321 3.772752 4.430142 8.819351 4.863694 4.375459 2.446271 5.113770 6.164622 4.923102 6.455713 7.434256 2.825001 1.410230 7.318236 2.443811 0.000000 4.871345 4.304409 9.749220 9.031135 4.278660 4.583092 8.772924 5.171809 5.093966 2.832355 5.251151 6.453175 5.396337 6.460713 7.471704 2.450975 2.451575 7.482477 1.413677 1.414367 0.000000 5.996549 4.452697 6.630248 7.248480 2.119312 4.742016 6.274887 2.617637 1.103099 3.394285 3.959840 2.616392 2.202570 4.935689 4.911255 4.502136 3.957863 3.912784 5.751059 5.333288 6.101582 0.000000 5.999349 4.182478 8.059020 8.341891 2.101568 4.785282 7.520404 3.311978 1.103472 2.639840 4.478493 3.922154 2.172804 5.740034 6.073330 3.930005 2.640580 5.299034 4.884558 3.920394 4.885632 1.767959 0.000000 5.786044 5.011801 4.805048 5.756341 2.686873 4.730193 4.634761 2.189198 2.557247 4.037557 3.440737 1.091866 2.850295 3.913116 3.411330 4.599834 5.131102 2.141333 5.997159 6.409187 6.781994 2.123458 3.617921 0.000000 6.625004 5.503813 8.163684 8.607880 2.807336 5.642931 7.733391 3.856173 2.192073 2.933595 5.085481 4.203560 1.103835 6.194617 6.360980 3.396731 3.483691 5.497852 4.240926 4.299583 4.633674 3.115494 2.523907 3.735361 0.000000 6.661014 5.758744 6.760317 7.570588 2.849435 5.646950 6.540721 3.305556 2.209326 3.655201 4.667447 3.030719 1.104163 5.484299 5.278524 4.060493 4.597553 4.183940 5.230521 5.647954 5.923989 2.584059 3.106697 2.308387 1.785923 0.000000 7.652664 6.276602 8.216888 9.033606 3.482270 6.516915 7.998733 4.356820 2.182818 4.155701 5.771081 4.272551 1.104982 6.776501 6.676624 4.926168 4.585880 5.547383 5.914441 5.624993 6.220329 2.536654 2.498527 3.448936 1.787095 1.789476 0.000000 2.453357 3.783899 3.989882 2.455684 4.666221 2.610172 2.704939 3.481214 5.963473 5.065717 2.170442 3.914984 6.831988 1.093256 2.174055 4.936460 6.099899 3.444368 5.877743 6.887806 6.796160 5.947670 6.633340 5.006262 7.125336 6.521499 7.807437 0.000000 6.089315 6.057698 2.433480 3.981844 4.626684 5.368469 2.696913 3.476701 4.947645 5.851034 3.909013 2.174615 5.262648 3.432609 2.170749 6.080698 7.082737 1.093203 7.453449 8.288128 8.456311 4.429037 5.975069 2.482977 6.041624 4.513333 5.863984 4.334702 0.000000 3.746779 3.892908 6.599993 6.205078 2.698963 3.318628 5.763334 2.820519 3.855327 2.182751 2.993477 3.731852 3.960730 3.875810 4.533817 1.095447 3.445686 4.495937 2.177971 3.920320 3.443150 4.621201 4.440566 4.207068 3.609221 3.834586 5.056584 4.456927 5.384480 0.000000 5.081504 3.109100 8.928243 8.636865 2.716582 4.062112 8.108125 3.912101 2.930339 2.180473 4.473874 5.077440 3.970895 5.871323 6.664316 3.444643 1.094534 6.330098 3.919774 2.175271 3.441578 3.653514 2.210754 5.195998 3.809224 4.831794 4.510203 6.487614 7.233793 4.350585 0.000000 4.608711 4.962157 8.867685 8.096015 4.644954 4.639745 7.917517 5.104065 5.684148 3.438521 5.002333 6.190665 5.700280 5.888774 6.798195 2.170792 3.921650 6.952863 1.095205 3.438842 2.180374 6.638858 5.888754 6.628285 4.952342 5.832715 6.682009 6.144307 7.864469 2.499912 5.014857 0.000000 5.795034 4.421007 10.728753 10.110556 4.652472 5.238559 9.778574 5.787093 5.082318 3.435955 6.031184 7.083854 5.670257 7.384189 8.388979 3.920052 2.169951 8.264665 3.437831 1.095159 2.179744 5.991507 4.432237 7.285645 5.055046 6.498466 6.235054 7.780133 9.231506 5.015419 2.497439 4.346852 0.000000 5.590515 5.198913 10.712563 9.888459 5.373555 5.474100 9.707198 6.244612 6.154676 3.927289 6.241237 7.526151 6.383468 7.396247 8.450485 3.443059 3.443264 8.522486 2.180633 2.181328 1.094941 7.174583 5.891614 7.860242 5.547126 6.915274 7.162680 7.641560 9.498363 4.347522 4.345190 2.515024 2.513960 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5683852 0.1991700 0.1658140</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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 60511 LenC2= 10263 LenP2D= 33444.</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= 236 RedAO= T EigKep= 3.47D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34.</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">-1004.42217233594</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.39405526713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028117068807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.91084956403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516794296901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.92577498556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014925421532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.96627948827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040504502706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.97444413937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008164651102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.97972279110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005278651732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98079514589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001072354786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98082215451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027008621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98083632258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014168067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98084035725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004034673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98093044060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090083352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98093075679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98093068376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000073035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98093079958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98093088238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98093088511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98093088519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98093088525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98093088525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1004.98093089</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.001683851731e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.680014636366e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.006529171707e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   402653184 MDV=    11402086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402086 LenY=    11345949</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=  27966 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">-2.82333788e+00 -1.15612600e+00 1.66013879e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015195646 0.002616261 -0.098475249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057079707 0.060328319 0.054552446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057340864 -0.053959653 0.059387677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027711493 0.046705731 -0.083245398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014506139 0.003457526 0.005202332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035661300 -0.052580873 0.034583939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069034836 0.006993313 0.018471621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001950101 -0.000778085 0.005775429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002137263 0.011065308 0.005690154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011715519 -0.002751305 0.010440838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011818441 -0.011437360 0.006816558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014506232 0.001564684 0.001556870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002384421 -0.009253925 -0.001060151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002447456 0.007467523 -0.013328049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012476108 -0.003976224 0.010434257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005747300 -0.002181750 0.000767876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001367069 0.000690499 0.004279643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022961442 -0.002042891 -0.001621363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002210297 -0.005060292 -0.010949594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007654059 0.007563807 0.004625579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007912514 0.001125463 -0.008382818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005002585 0.000096843 -0.004771043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006599194 -0.002368950 -0.003736855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000574494 -0.001906949 -0.001304537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002831379 0.001509460 -0.002414298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004953213 -0.000343252 -0.000478943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001735578 -0.001144287 0.004913906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002147449 -0.002318013 0.005651954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001954171 0.001460524 -0.001943238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003121245 -0.002694021 0.000587842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001767772 0.000973775 0.002427535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000408952 -0.001865700 -0.002512588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001958526 0.002415399 0.000439697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002632517 0.000629096 -0.002382027</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.098475249</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022786373</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">-1005.01147140779</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01173248399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261076197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01172745253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005031462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01173256594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005113410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01173275918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01191035632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177597143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01191059654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01191049409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01191063211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01191096063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01191096394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01191096462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01191096516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01191096520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01191096525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1005.01191097</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.000416251278e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.634416364971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.984613590697e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   402653184 MDV=    11402086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402086 LenY=    11345949</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=  27966 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="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="236">-18.805197 -18.803008 -18.795235 -18.795226 -14.214989 -14.207590 -14.074670 -10.007397 -9.990794 -9.980525 -9.973379 -9.969611 -9.956123 -9.953369 -9.948438 -9.930389 -9.929982 -9.928553 -9.928081 -9.925749 -9.917623 -1.112970 -1.103680 -0.957486 -0.948258 -0.920444 -0.835059 -0.796462 -0.770194 -0.744459 -0.723563 -0.700000 -0.695020 -0.663509 -0.646313 -0.610222 -0.579763 -0.577307 -0.563192 -0.532766 -0.518148 -0.500993 -0.487522 -0.475093 -0.471713 -0.467988 -0.463034 -0.448327 -0.443322 -0.439674 -0.435966 -0.422771 -0.416139 -0.409384 -0.405137 -0.398198 -0.392158 -0.369393 -0.367463 -0.355114 -0.347879 -0.341189 -0.335383 -0.328112 -0.303721 -0.280506 -0.275352 -0.262723 -0.260904 -0.255534 -0.253450 -0.246691 -0.239012 -0.234745 -0.209558 -0.139445 -0.135608 -0.074250 -0.066059 -0.058521 -0.042207 0.032902 0.053925 0.060512 0.065833 0.070519 0.077542 0.079682 0.088809 0.098402 0.105826 0.116161 0.119565 0.124628 0.132616 0.136887 0.140360 0.145963 0.147350 0.151918 0.155739 0.163343 0.171683 0.181314 0.191979 0.194649 0.203088 0.207266 0.225198 0.231438 0.235061 0.243745 0.253277 0.261193 0.262457 0.263625 0.269958 0.283424 0.288529 0.295235 0.303160 0.310212 0.313809 0.314073 0.326933 0.334967 0.341194 0.347112 0.349992 0.356222 0.362961 0.366738 0.370097 0.378953 0.383974 0.388912 0.399103 0.399261 0.405514 0.414488 0.424565 0.435792 0.449481 0.457034 0.463802 0.471526 0.480997 0.498516 0.507125 0.524951 0.529289 0.531225 0.541735 0.553703 0.567204 0.579312 0.583292 0.587667 0.600533 0.610013 0.616909 0.624379 0.636457 0.644080 0.660669 0.672649 0.683591 0.691342 0.695402 0.703929 0.716573 0.738630 0.755989 0.780671 0.813861 0.819218 0.830458 0.838438 0.856898 0.882074 0.899047 0.912672 0.914144 0.924566 0.930314 0.956467 0.962034 0.973072 1.002133 1.004712 1.031246 1.036691 1.064237 1.068126 1.075805 1.083128 1.102484 1.121985 1.139789 1.149477 1.179130 1.240317 1.251795 1.291681 1.326802 1.335142 1.387838 1.393055 1.436255 1.482133 1.531471 1.572765 1.634451 1.727414 1.758390 22.235036 22.317486 22.498846 22.529497 22.537514 22.542248 22.551435 22.600044 22.618623 22.628528 22.652698 22.689250 22.740334 22.750652 31.333533 31.356312 31.547566 41.453274 41.472028 41.541146 41.563803</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="236">29.116389 29.116723 29.116109 29.117772 22.046973 22.046856 22.045781 15.956177 15.953642 15.953783 15.955988 15.958403 15.952706 15.953845 15.953722 15.954265 15.954403 15.955812 15.955789 15.956079 15.956864 2.488825 2.486211 2.803216 2.811898 1.850937 1.630083 1.537523 1.884374 1.737815 1.523502 1.634937 1.728402 2.049311 1.809020 1.491003 1.500759 1.686542 1.596407 2.051701 1.548860 1.589801 2.139796 1.889232 1.441928 1.687120 1.787368 1.768422 1.594040 1.993160 1.366655 1.796039 1.428026 1.494507 1.301692 1.314262 1.357922 1.239695 1.199793 1.353241 1.085526 1.138361 1.393778 1.361825 1.410963 1.408305 2.124290 2.427130 2.286595 1.539784 2.360223 1.359355 2.456916 2.578468 1.704503 2.496666 2.444108 1.638662 1.701366 1.421609 1.906308 2.411387 1.635231 1.822484 1.533740 2.136431 2.018025 1.610333 2.280343 1.605674 1.137984 1.213309 1.429585 1.212786 1.435717 1.421883 1.685925 1.548196 1.915801 1.654564 2.366482 1.796447 1.641126 2.078521 1.742668 1.556243 1.734038 1.703440 1.795386 1.977469 1.493099 1.431416 1.452188 1.689572 1.692240 1.773900 1.354912 1.813672 1.592437 1.587541 1.498735 1.767930 1.644271 1.688897 1.718058 1.665597 1.827432 1.725252 1.845655 1.985648 2.708454 1.991727 2.041460 1.749433 2.124535 1.927458 1.927761 1.861753 1.792310 2.066030 2.231091 1.978712 2.196759 1.915129 1.977359 1.987004 2.253757 2.086553 1.881013 2.440808 2.298245 2.240526 2.052203 2.343908 2.648801 2.971676 2.282303 2.473155 3.114686 1.940941 2.347315 2.218753 1.926859 2.153463 2.466461 2.519770 2.410521 2.473864 2.743916 2.490090 2.267402 2.295939 2.390068 2.310073 2.429714 2.295968 2.563854 2.585160 2.819904 2.755925 2.825958 2.588257 2.861373 2.637057 2.805125 2.893864 2.782518 2.818175 2.933465 2.867691 2.932622 2.974854 2.861445 2.589230 2.873594 2.746164 2.829542 2.715414 2.899771 2.762070 2.626781 2.701095 2.724834 2.830438 3.272552 2.940208 3.391482 3.627293 3.261157 2.990262 4.569745 4.657403 4.909674 5.331841 5.360612 57.409843 57.407326 57.407445 57.406483 57.409592 57.406670 57.407304 57.382972 57.392760 57.397301 57.397478 57.402764 57.384533 57.381954 80.066641 80.066854 80.068996 105.851823 105.849050 105.839448 105.838055</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.000416251278D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5472.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 13:06:28 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.195600 -0.190694 -0.219011 -0.211297 -0.236886 0.007131 0.015868 0.299485 -0.395342 0.430628 0.296312 -0.300490 -0.662722 -0.514342 0.429659 -0.372036 -0.361866 -0.427959 -0.197721 -0.212174 -0.239051 0.234452 0.242475 0.254819 0.243524 0.226121 0.228908 0.327577 0.291135 0.261780 0.243619 0.234766 0.232926 0.236008</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.89021782e+00 -1.40763464e+00 1.71059112e+00</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.336E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.362E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.4806357,0.4409913,10.0396444,2.4722095,4.033312,1.459636</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8902178 -1.4076346 1.7105911</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.27767751"
                        y3="2.03643232"
                        z3="-2.09334269">
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000187731 0.000021917 -0.000036632</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000031054 -0.000012019 0.000038472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000172103 -0.000177334 0.000088691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000301810 -0.000012364 0.000015140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000198325 -0.000038949 -0.000073591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000063026 0.000105285 -0.000155986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000048746 0.000146733 -0.000073574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021881 0.000067988 0.000155543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000049415 -0.000133210 0.000201329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000057688 0.000028126 0.000031346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026311 -0.000094053 0.000006220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000229190 0.000213800 -0.000231827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000332179 -0.000083490 0.000209243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000091067 -0.000051268 -0.000144041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000061612 -0.000037764 -0.000021680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000257847 -0.000035032 -0.000078367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000037451 -0.000041474 -0.000000246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020740 0.000009826 -0.000063381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006846 0.000015409 0.000058534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000033728 -0.000008839 -0.000027942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000041410 -0.000009770 0.000079652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000028123 0.000013273 0.000001142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000020641 0.000040129 0.000012043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002116 0.000001374 0.000012392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000015658 0.000039168 -0.000008996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016715 -0.000064290 0.000049970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012734 0.000038011 -0.000020520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010936 -0.000004324 0.000024977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004320 -0.000011866 -0.000004116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010148 0.000001945 0.000015616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002517 -0.000004031 -0.000012466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006846 -0.000000394 0.000003315</array>
                     </property>
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                        id="a2"
                        x3="-0.85509185"
                        y3="2.3479061"
                        z3="-0.13601718"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.13134962"
                        y3="-1.26640251"
                        z3="0.28595176"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.7576455"
                        y3="0.23955584"
                        z3="-1.39488017"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.1575557"
                        y3="-0.28532788"
                        z3="1.09545612"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.00151739"
                        y3="1.71617355"
                        z3="-0.87279389"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.36131909"
                        y3="-0.47098718"
                        z3="-0.38837493"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.19522469"
                        y3="-0.24272723"
                        z3="0.77433627"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.60852413"
                        y3="-0.8299154"
                        z3="2.40973484"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.19204347"
                        y3="-0.04935884"
                        z3="0.11131705"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.75102791"
                        y3="0.60027814"
                        z3="-0.26046382"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.13424448"
                        y3="-1.0859796"
                        z3="1.46361626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.01126897"
                        y3="-2.31952311"
                        z3="2.35610052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.09432087"
                        y3="0.50208819"
                        z3="-0.66235585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.95401643"
                        y3="-0.37619279"
                        z3="0.01722935"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.10824511"
                        y3="-0.67669739"
                        z3="-1.15769468"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.31279764"
                        y3="0.75681541"
                        z3="0.42692201"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.48089827"
                        y3="-1.15260268"
                        z3="1.10536282"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.13948332"
                        y3="-0.4910579"
                        z3="-2.10322399"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.34593192"
                        y3="0.92467731"
                        z3="-0.51817311"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.26477063"
                        y3="0.30381937"
                        z3="-1.78639312"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.81455333"
                        y3="-0.65166291"
                        z3="3.15449285"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.47816252"
                        y3="-0.23055736"
                        z3="2.7293429"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.77755022"
                        y3="-1.73807655"
                        z3="2.26343511"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.82928794"
                        y3="-2.47597576"
                        z3="1.6316562"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.16645824"
                        y3="-2.96625108"
                        z3="2.06078107"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.36688274"
                        y3="-2.64839881"
                        z3="3.34925939"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.47271896"
                        y3="1.13625906"
                        z3="-1.46848887"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.17617827"
                        y3="-1.81599775"
                        z3="1.62650114"/>
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                        id="a30"
                        x3="-1.24994906"
                        y3="-1.31343835"
                        z3="-1.39830634"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.35284009"
                        y3="1.2888685"
                        z3="1.3825999"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.06663711"
                        y3="-0.97651159"
                        z3="-3.08225518"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.20324081"
                        y3="1.56033797"
                        z3="-0.27255094"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.06433183"
                        y3="0.44463089"
                        z3="-2.52108283"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.16749999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h3-10H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,21,19,20,16,17,18,12,14,10,15,8,11,5,7,6,3,4,1,2/E:(4,5)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:34O1O1O1O1NNNC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s6s8;s8;s9;s11;s7s14;s10;s10;s12s15;s16;s17;s19s20;s9;s9;s12;s13;s13;s13;s14;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266833</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H13N3O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.27768"
                        y3="2.03643"
                        z3="-2.09334"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.85509"
                        y3="2.34791"
                        z3="-0.13602"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.13135"
                        y3="-1.2664"
                        z3="0.28595"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.75765"
                        y3="0.23956"
                        z3="-1.39488"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.15756"
                        y3="-0.28533"
                        z3="1.09546"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.00152"
                        y3="1.71617"
                        z3="-0.87279"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.36132"
                        y3="-0.47099"
                        z3="-0.38838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.19523"
                        y3="-0.24273"
                        z3="0.77434"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.60852"
                        y3="-0.82992"
                        z3="2.40974"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.19204"
                        y3="-0.04936"
                        z3="0.11132"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.75103"
                        y3="0.60028"
                        z3="-0.26046"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.13424"
                        y3="-1.08598"
                        z3="1.46362"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.01127"
                        y3="-2.31952"
                        z3="2.3561"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.09432"
                        y3="0.50209"
                        z3="-0.66236"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.95402"
                        y3="-0.37619"
                        z3="0.01723"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.10825"
                        y3="-0.6767"
                        z3="-1.1577"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3128"
                        y3="0.75682"
                        z3="0.42692"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.4809"
                        y3="-1.1526"
                        z3="1.10536"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.13948"
                        y3="-0.49106"
                        z3="-2.10322"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.34593"
                        y3="0.92468"
                        z3="-0.51817"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.26477"
                        y3="0.30382"
                        z3="-1.78639"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.81455"
                        y3="-0.65166"
                        z3="3.15449"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.47816"
                        y3="-0.23056"
                        z3="2.72934"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.77755"
                        y3="-1.73808"
                        z3="2.26344"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.82929"
                        y3="-2.47598"
                        z3="1.63166"/>
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                        id="a26"
                        x3="-1.16646"
                        y3="-2.96625"
                        z3="2.06078"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.36688"
                        y3="-2.6484"
                        z3="3.34926"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.47272"
                        y3="1.13626"
                        z3="-1.46849"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.17618"
                        y3="-1.8160"
                        z3="1.6265"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.24995"
                        y3="-1.31344"
                        z3="-1.39831"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.35284"
                        y3="1.28887"
                        z3="1.3826"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.06664"
                        y3="-0.97651"
                        z3="-3.08225"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.20324"
                        y3="1.56034"
                        z3="-0.27255"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.06433"
                        y3="0.44463"
                        z3="-2.52108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C14H13N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.16749999999985</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/C14H13N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h3-10H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,21,19,20,16,17,18,12,14,10,15,8,11,5,7,6,3,4,1,2/E:(4,5)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:34O1O1O1O1NNNC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s6s8;s8;s9;s11;s7s14;s10;s10;s12s15;s16;s17;s19s20;s9;s9;s12;s13;s13;s13;s14;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13338.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=000266833-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266833</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000275 0.000103 0.036815 0.012756</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.407358e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1644.3745498540</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">556</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.277678"
                                 y3="2.036432"
                                 z3="-2.093343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.855092"
                                 y3="2.347906"
                                 z3="-0.136017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.13135"
                                 y3="-1.266403"
                                 z3="0.285952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.757646"
                                 y3="0.239556"
                                 z3="-1.39488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.157556"
                                 y3="-0.285328"
                                 z3="1.095456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.001517"
                                 y3="1.716174"
                                 z3="-0.872794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.361319"
                                 y3="-0.470987"
                                 z3="-0.388375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.195225"
                                 y3="-0.242727"
                                 z3="0.774336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.608524"
                                 y3="-0.829915"
                                 z3="2.409735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.192043"
                                 y3="-0.049359"
                                 z3="0.111317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.751028"
                                 y3="0.600278"
                                 z3="-0.260464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.134244"
                                 y3="-1.08598"
                                 z3="1.463616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.011269"
                                 y3="-2.319523"
                                 z3="2.356101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.094321"
                                 y3="0.502088"
                                 z3="-0.662356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.954016"
                                 y3="-0.376193"
                                 z3="0.017229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.108245"
                                 y3="-0.676697"
                                 z3="-1.157695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.312798"
                                 y3="0.756815"
                                 z3="0.426922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.480898"
                                 y3="-1.152603"
                                 z3="1.105363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.139483"
                                 y3="-0.491058"
                                 z3="-2.103224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.345932"
                                 y3="0.924677"
                                 z3="-0.518173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.264771"
                                 y3="0.303819"
                                 z3="-1.786393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.814553"
                                 y3="-0.651663"
                                 z3="3.154493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.478163"
                                 y3="-0.230557"
                                 z3="2.729343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.77755"
                                 y3="-1.738077"
                                 z3="2.263435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.829288"
                                 y3="-2.475976"
                                 z3="1.631656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.166458"
                                 y3="-2.966251"
                                 z3="2.060781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.366883"
                                 y3="-2.648399"
                                 z3="3.349259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.472719"
                                 y3="1.136259"
                                 z3="-1.468489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.176178"
                                 y3="-1.815998"
                                 z3="1.626501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.249949"
                                 y3="-1.313438"
                                 z3="-1.398306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.35284"
                                 y3="1.288869"
                                 z3="1.3826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.066637"
                                 y3="-0.976512"
                                 z3="-3.082255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.203241"
                                 y3="1.560338"
                                 z3="-0.272551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.064332"
                                 y3="0.444631"
                                 z3="-2.521083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h3-10H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,21,19,20,16,17,18,12,14,10,15,8,11,5,7,6,3,4,1,2/E:(4,5)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:34O1O1O1O1NNNC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s6s8;s8;s9;s11;s7s14;s10;s10;s12s15;s16;s17;s19s20;s9;s9;s12;s13;s13;s13;s14;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.282829 0.000000 6.334658 7.005625 0.000000 4.877164 6.126394 2.287523 0.000000 4.197488 2.922658 6.416241 6.439479 0.000000 1.292383 1.292484 6.048535 5.010250 3.035860 0.000000 5.086275 5.934710 1.296284 1.294217 5.717885 4.904352 0.000000 3.664007 2.939947 5.064757 5.074818 1.391025 2.566912 4.331321 0.000000 5.661397 4.140901 7.080034 7.493129 1.492406 4.454216 6.602823 2.504562 0.000000 3.912873 2.755992 7.425886 7.116901 1.447195 2.980602 6.585895 2.485163 2.496495 0.000000 2.376141 2.376828 4.792733 4.179714 2.503100 1.478680 3.768046 1.445817 3.839648 3.036761 0.000000 4.809898 4.278768 4.170887 4.801780 2.455388 3.821103 3.771220 1.438033 2.912643 3.737309 2.441879 0.000000 6.634092 5.415929 7.510765 8.150887 2.540866 5.545423 7.180467 3.418140 1.544025 3.197715 4.796033 3.494626 0.000000 2.775271 3.518965 3.640109 2.774674 3.779501 2.431219 2.482181 2.495075 4.992298 4.390396 1.405558 2.821961 5.824812 0.000000 4.175890 4.685457 2.367587 2.371978 4.251571 3.728983 1.467652 2.863905 5.171723 5.157286 2.425647 2.430515 5.822449 1.404382 0.000000 3.732176 3.429642 7.405647 6.930818 2.476624 3.200828 6.518392 3.037606 3.605517 1.418086 3.257473 4.189573 3.880083 4.392773 5.205501 0.000000 4.569538 2.981407 8.684292 8.289667 2.485572 3.684320 7.814364 3.664151 3.058400 1.416197 4.124522 4.924105 3.857404 5.521626 6.381576 2.452940 0.000000 5.025519 4.992336 2.776559 3.656898 3.740403 4.278478 2.496365 2.482288 4.304519 4.903229 2.816119 1.395085 4.806830 2.451994 1.417988 5.138886 6.137839 0.000000 4.250329 4.141022 8.643842 7.962424 3.768543 4.028978 7.694358 4.411609 4.777600 2.448863 4.441042 5.598305 4.949922 5.518618 6.452925 1.411361 2.826458 6.505487 0.000000 5.009484 3.789141 9.760447 9.171322 3.772751 4.430143 8.819351 4.863694 4.375459 2.446271 5.113771 6.164621 4.923102 6.455713 7.434256 2.825001 1.410230 7.318235 2.443811 0.000000 4.871346 4.304410 9.749221 9.031136 4.278660 4.583093 8.772925 5.171809 5.093966 2.832356 5.251151 6.453175 5.396337 6.460714 7.471704 2.450975 2.451575 7.482477 1.413678 1.414367 0.000000 5.996550 4.452697 6.630249 7.248480 2.119313 4.742016 6.274887 2.617638 1.103099 3.394285 3.959840 2.616392 2.202570 4.935689 4.911255 4.502136 3.957863 3.912783 5.751059 5.333288 6.101582 0.000000 5.999350 4.182478 8.059021 8.341891 2.101568 4.785282 7.520405 3.311979 1.103472 2.639840 4.478494 3.922155 2.172804 5.740035 6.073330 3.930006 2.640580 5.299034 4.884558 3.920394 4.885632 1.767960 0.000000 5.786044 5.011801 4.805048 5.756341 2.686874 4.730193 4.634761 2.189198 2.557247 4.037557 3.440737 1.091866 2.850294 3.913116 3.411330 4.599834 5.131102 2.141333 5.997159 6.409186 6.781994 2.123457 3.617921 0.000000 6.625004 5.503813 8.163684 8.607880 2.807336 5.642932 7.733391 3.856174 2.192074 2.933595 5.085481 4.203559 1.103836 6.194617 6.360980 3.396732 3.483691 5.497852 4.240925 4.299583 4.633674 3.115495 2.523908 3.735361 0.000000 6.661014 5.758744 6.760317 7.570588 2.849435 5.646951 6.540721 3.305557 2.209326 3.655201 4.667447 3.030719 1.104163 5.484299 5.278524 4.060494 4.597553 4.183939 5.230521 5.647954 5.923989 2.584059 3.106697 2.308386 1.785923 0.000000 7.652664 6.276601 8.216889 9.033607 3.482270 6.516915 7.998733 4.356820 2.182819 4.155700 5.771081 4.272551 1.104981 6.776501 6.676624 4.926169 4.585880 5.547383 5.914440 5.624992 6.220329 2.536655 2.498527 3.448936 1.787095 1.789476 0.000000 2.453357 3.783900 3.989883 2.455684 4.666221 2.610172 2.704939 3.481213 5.963473 5.065716 2.170442 3.914984 6.831988 1.093256 2.174055 4.936460 6.099899 3.444368 5.877743 6.887806 6.796160 5.947671 6.633341 5.006262 7.125336 6.521499 7.807437 0.000000 6.089315 6.057698 2.433480 3.981845 4.626685 5.368469 2.696913 3.476701 4.947645 5.851033 3.909013 2.174615 5.262648 3.432609 2.170749 6.080697 7.082737 1.093203 7.453448 8.288128 8.456311 4.429037 5.975070 2.482977 6.041624 4.513332 5.863984 4.334702 0.000000 3.746779 3.892907 6.599994 6.205079 2.698962 3.318628 5.763333 2.820518 3.855327 2.182750 2.993477 3.731851 3.960731 3.875809 4.533816 1.095447 3.445686 4.495937 2.177971 3.920319 3.443150 4.621201 4.440566 4.207068 3.609221 3.834585 5.056583 4.456927 5.384480 0.000000 5.081505 3.109100 8.928243 8.636865 2.716582 4.062112 8.108125 3.912101 2.930340 2.180473 4.473874 5.077440 3.970895 5.871323 6.664316 3.444643 1.094534 6.330098 3.919774 2.175271 3.441578 3.653515 2.210754 5.195998 3.809225 4.831795 4.510204 6.487614 7.233793 4.350585 0.000000 4.608711 4.962157 8.867685 8.096015 4.644954 4.639745 7.917517 5.104065 5.684148 3.438521 5.002333 6.190665 5.700280 5.888774 6.798194 2.170791 3.921650 6.952863 1.095205 3.438842 2.180374 6.638858 5.888754 6.628285 4.952341 5.832715 6.682008 6.144307 7.864468 2.499912 5.014857 0.000000 5.795034 4.421007 10.728754 10.110557 4.652472 5.238560 9.778574 5.787093 5.082318 3.435956 6.031184 7.083854 5.670257 7.384189 8.388979 3.920052 2.169951 8.264665 3.437832 1.095159 2.179744 5.991507 4.432237 7.285645 5.055046 6.498466 6.235054 7.780133 9.231506 5.015419 2.497440 4.346852 0.000000 5.590515 5.198913 10.712563 9.888460 5.373555 5.474100 9.707198 6.244613 6.154676 3.927289 6.241237 7.526150 6.383468 7.396248 8.450484 3.443059 3.443264 8.522486 2.180634 2.181328 1.094941 7.174583 5.891615 7.860242 5.547126 6.915274 7.162680 7.641560 9.498363 4.347523 4.345191 2.515024 2.513960 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H13N3O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.11272"
                                 y3="-2.894494"
                                 z3="-0.359348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.010609"
                                 y3="-1.47414"
                                 z3="-1.749325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.248866"
                                 y3="0.708369"
                                 z3="0.516599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.73112"
                                 y3="-1.516015"
                                 z3="0.386909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.084616"
                                 y3="1.12813"
                                 z3="-0.420925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.121271"
                                 y3="-1.719554"
                                 z3="-0.844136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.407935"
                                 y3="-0.263436"
                                 z3="0.34695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.255402"
                                 y3="0.766602"
                                 z3="-0.328205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.470616"
                                 y3="2.524845"
                                 z3="-0.777949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.149689"
                                 y3="0.271137"
                                 z3="0.054004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.726625"
                                 y3="-0.599154"
                                 z3="-0.383407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.268788"
                                 y3="1.769207"
                                 z3="-0.139074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.755022"
                                 y3="3.419897"
                                 z3="0.447616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.067071"
                                 y3="-0.937474"
                                 z3="-0.129761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.004013"
                                 y3="0.083789"
                                 z3="0.097071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.036236"
                                 y3="-0.349433"
                                 z3="1.324039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.32568"
                                 y3="0.094088"
                                 z3="-0.714966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.610765"
                                 y3="1.445723"
                                 z3="0.06271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.093488"
                                 y3="-1.145362"
                                 z3="1.814603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.383409"
                                 y3="-0.690491"
                                 z3="-0.210591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.273084"
                                 y3="-1.314247"
                                 z3="1.0540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.681768"
                                 y3="2.954059"
                                 z3="-1.418513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.379883"
                                 y3="2.462382"
                                 z3="-1.40003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.977272"
                                 y3="2.820707"
                                 z3="-0.099849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.569249"
                                 y3="2.994796"
                                 z3="1.059805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.866378"
                                 y3="3.532036"
                                 z3="1.093303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.068033"
                                 y3="4.425607"
                                 z3="0.113619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.381541"
                                 y3="-1.984286"
                                 z3="-0.152151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.364364"
                                 y3="2.220484"
                                 z3="0.2268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.134091"
                                 y3="-0.201128"
                                 z3="1.927483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.392847"
                                 y3="0.523498"
                                 z3="-1.719506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.997674"
                                 y3="-1.623725"
                                 z3="2.795144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.284407"
                                 y3="-0.834245"
                                 z3="-0.816323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.092593"
                                 y3="-1.930697"
                                 z3="1.437783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h3-10H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,21,19,20,16,17,18,12,14,10,15,8,11,5,7,6,3,4,1,2/E:(4,5)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:34O1O1O1O1NNNC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s6s8;s8;s9;s11;s7s14;s10;s10;s12s15;s16;s17;s19s20;s9;s9;s12;s13;s13;s13;s14;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5683851 0.1991700 0.1658139</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= 11628 NPrTT= 60511 LenC2= 10263 LenP2D= 33444.</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= 236 RedAO= T EigKep= 3.47D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34.</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">-1004.41274644742</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.61322892723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200482479815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.90919592441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295966997177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.26306147222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.646134452194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.63962948860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.376568016384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.78019003886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140560550257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.97204491407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191854875211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.99802733085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025982416785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.00478403024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006756699389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01154895075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006764920506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01200898383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000460033078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01201944024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010456410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01202271747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003277230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01188023203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000142485433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01187996219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000269845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01188024981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01188043726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01188077071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01188078764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01188078813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01188078874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01188078886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01188078889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1005.01188079</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.000416417633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.634416437689e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.984613589413e+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=397907395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188926 IEndB=      188926 NGot=   402653184 MDV=    11401698</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11401698 LenY=    11345561</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=  27966 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652604 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=397728641.</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= 27966 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="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.69D+03 3.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 9.88D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.09D+00 1.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.18D-03 4.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 6.56D-07 6.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 5.90D-11 1.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.58D-14 1.75D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 514 with 105 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 219.60 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">341.388 7.920 193.250 15.860 -11.347 124.162</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">767.666 -7.173 477.564 100.238 -55.103 267.535</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">PT4057.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 13:23:42 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.13944 -0.13561 -0.07425 -0.06606 -0.05852 -0.04221 0.03290 0.05393 0.06051 0.06584 0.07052 0.07755 0.07969 0.08882 0.09841 0.10586 0.11617 0.11958 0.12463 0.13263 0.13689 0.14036 0.14597 0.14735 0.15192 0.15574 0.16335 0.17169 0.18132 0.19200 0.19467 0.20310 0.20728 0.22523 0.23145 0.23506 0.24377 0.25329 0.26116 0.26246 0.26358 0.26998 0.28343 0.28853 0.29525 0.30316 0.31021 0.31383 0.31407 0.32694 0.33496 0.34121 0.34710 0.34997 0.35623 0.36295 0.36676 0.37006 0.37896 0.38398 0.38890 0.39913 0.39928 0.40550 0.41448 0.42457 0.43580 0.44949 0.45703 0.46381 0.47152 0.48100 0.49852 0.50716 0.52495 0.52930 0.53124 0.54176 0.55370 0.56720 0.57932 0.58329 0.58767 0.60052 0.60998 0.61690 0.62436 0.63648 0.64405 0.66067 0.67265 0.68358 0.69134 0.69540 0.70391 0.71659 0.73862 0.75602 0.78064 0.81387 0.81923 0.83046 0.83843 0.85690 0.88206 0.89904 0.91268 0.91415 0.92458 0.93032 0.95646 0.96204 0.97308 1.00213 1.00473 1.03124 1.03666 1.06423 1.06813 1.07585 1.08314 1.10250 1.12198 1.13980 1.14947 1.17913 1.24033 1.25181 1.29169 1.32682 1.33514 1.38784 1.39306 1.43625 1.48213 1.53148 1.57276 1.63444 1.72741 1.75839 22.23504 22.31749 22.49886 22.52950 22.53751 22.54225 22.55144 22.60005 22.61863 22.62853 22.65270 22.68925 22.74033 22.75066 31.33353 31.35631 31.54757 41.45327 41.47203 41.54115 41.56380</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.195598 -0.190688 -0.219006 -0.211287 -0.237041 0.007110 0.015842 0.299597 -0.395120 0.430662 0.296419 -0.300519 -0.662739 -0.514507 0.429752 -0.371995 -0.361780 -0.427992 -0.197760 -0.212276 -0.239010 0.234385 0.242408 0.254794 0.243508 0.226114 0.228899 0.327638 0.291157 0.261743 0.243548 0.234780 0.232966 0.235996</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.195598 -0.190688 -0.219006 -0.211287 -0.237041 0.007110 0.015842 0.299597 0.081674 0.430662 0.296419 -0.045726 0.035782 -0.186868 0.429752 -0.110253 -0.118232 -0.136835 0.037020 0.020690 -0.003014</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">-2.74281371e+00 2.38650597e+00 2.06520744e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.41388326e+02 7.91961939e+00 1.93249946e+02 1.58596952e+01 -1.13470956e+01 1.24162112e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.2716 -4.6033 0.0002 0.0004 0.0008 3.3369 29.8843 49.3873 56.6903</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">29.8012 49.3545 56.6661 61.0909 65.2895 80.9615 99.5952 131.0130 153.5393 158.9429 189.5593 207.1099 237.5227 261.9420 278.4210 315.2550 343.0859 359.7394 405.3195 415.2365 436.7202 446.6139 486.4557 506.7494 531.4342 555.4513 606.1059 613.9888 626.5095 638.8090 672.6555 692.8336 703.0342 707.1245 732.6650 753.0673 766.5918 775.5743 823.1009 838.3542 856.0782 891.8914 912.3755 934.0234 957.8551 972.8897 984.9670 988.3653 995.4437 1023.2682 1042.1670 1065.3222 1082.3914 1091.8492 1118.8968 1132.8463 1155.4865 1175.1163 1185.2941 1196.2884 1214.4332 1227.9597 1263.7530 1270.9387 1314.1004 1340.1085 1348.2482 1362.6218 1372.4851 1382.4673 1387.4499 1393.6943 1441.3870 1445.1447 1468.1450 1478.8860 1481.8449 1490.6575 1499.4176 1563.5254 1591.3991 1601.8265 1616.9272 2991.1811 3026.6509 3073.5746 3090.0503 3099.9897 3133.6823 3138.7916 3150.6671 3159.2637 3172.5302 3173.4450 3185.1407 3190.8862</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">7.1019 5.5243 6.7386 4.0110 8.0486 4.3482 4.9269 5.2002 6.6943 7.3461 4.5366 1.1954 4.5524 4.4838 6.3013 8.3979 2.7896 6.9282 2.8355 4.0089 4.3640 5.5779 4.3832 7.7334 4.2868 3.6308 4.9813 5.8199 6.1442 7.4997 7.5566 2.0620 6.6402 5.8498 4.8972 12.2524 1.7386 1.3461 1.4775 1.2634 3.6431 4.3649 1.5216 2.3808 1.4350 1.4025 1.3449 4.3893 1.4076 2.3486 3.1842 2.3069 1.7313 1.7939 5.3907 1.7271 1.3720 1.0524 1.1374 9.6667 4.1161 3.7590 1.6380 1.3702 1.3862 1.3379 4.9021 8.5088 3.8377 3.7130 5.7119 1.2931 2.3597 5.0945 1.0528 2.2412 1.0641 1.8613 1.5323 8.9049 6.3513 6.2667 6.8831 1.0358 1.0608 1.1018 1.0991 1.1026 1.0853 1.0882 1.0925 1.0967 1.0879 1.1016 1.0921 1.0963</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0037 0.0079 0.0127 0.0088 0.0202 0.0168 0.0288 0.0526 0.0930 0.1093 0.0960 0.0302 0.1513 0.1813 0.2878 0.4917 0.1935 0.5283 0.2745 0.4073 0.4904 0.6555 0.6111 1.1701 0.7133 0.6600 1.0782 1.2927 1.4209 1.8032 2.0145 0.5832 1.9337 1.7234 1.5489 4.0939 0.6020 0.4770 0.5898 0.5232 1.5731 2.0457 0.7463 1.2238 0.7757 0.7821 0.7688 2.5263 0.8218 1.4489 2.0376 1.5425 1.1950 1.2600 3.9763 1.3059 1.0793 0.8563 0.9415 8.1508 3.5767 3.3396 1.5413 1.3040 1.4104 1.4156 5.2502 9.3083 4.2593 4.1810 6.4783 1.4798 2.8885 6.2686 1.3370 2.8880 1.3767 2.4368 2.0298 12.8259 9.4770 9.4737 10.6027 5.4602 5.7257 6.1323 6.1836 6.2430 6.2795 6.3165 6.3897 6.4493 6.4516 6.5365 6.5279 6.5768</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.2592 0.1683 0.8198 0.7675 0.7274 0.3773 1.4081 2.0635 5.3598 1.2682 0.4297 0.6663 1.8441 1.2356 0.7290 1.4356 0.3625 1.9864 0.2960 0.7084 5.4963 4.8409 7.8909 5.2144 8.6479 10.9629 7.4589 2.3740 1.4970 6.7964 20.4302 33.3982 23.2721 4.5556 3.3476 6.1772 51.2824 12.0989 28.7050 0.1437 3.9337 10.0213 1.6940 1.4918 19.1683 1.5027 3.7196 2.2077 0.2658 9.9569 9.5138 17.3463 5.5060 54.8016 2.7679 17.9582 45.9076 1.3866 16.3693 433.8896 424.3738 136.2730 91.9943 12.8795 2.1211 34.2527 97.6389 55.1444 41.2748 21.8774 17.3534 31.7935 10.4428 8.6026 17.2196 30.0940 7.6255 107.8824 58.7321 34.8228 9.9154 130.0671 233.9345 18.8667 21.2630 0.8900 35.6748 26.2592 3.7872 1.1675 14.7657 19.5503 3.7024 17.4870 12.5881 7.9518</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a21 a34" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h3-10H,2H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
