<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000156324</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="1.4005" y3="0.1611" z3="0.2137"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.8412"
                        y3="0.7221"
                        z3="-0.0150"/>
                  <atom elementType="O" id="a3" x3="3.1880" y3="2.0167" z3="0.6348"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.5807"
                        y3="0.0447"
                        z3="-0.0527"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.8440"
                        y3="-1.7380"
                        z3="0.4262"/>
                  <atom elementType="N" id="a6" x3="3.6083" y3="0.9060" z3="0.1994"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7222"
                        y3="-1.0176"
                        z3="0.0698"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8642"
                        y3="-0.4452"
                        z3="0.1736"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6842"
                        y3="-0.9569"
                        z3="-0.0841"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5215"
                        y3="-2.0974"
                        z3="0.3629"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3049"
                        y3="1.3780"
                        z3="-0.3431"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5200"
                        y3="-1.9556"
                        z3="-0.5326"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.9373"
                        y3="0.4907"
                        z3="0.0981"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3210"
                        y3="2.2533"
                        z3="-0.4128"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7024"
                        y3="-0.1273"
                        z3="-0.0471"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.8285"
                        y3="-1.4169"
                        z3="-0.5085"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6774"
                        y3="1.7823"
                        z3="-0.1826"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2187"
                        y3="-3.1209"
                        z3="0.5351"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2853"
                        y3="1.6900"
                        z3="-0.5218"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2335"
                        y3="-2.9512"
                        z3="-0.8425"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.9530"
                        y3="0.1512"
                        z3="0.2677"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1605"
                        y3="3.2999"
                        z3="-0.6414"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.7455"
                        y3="-1.9132"
                        z3="-0.7935"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.4805"
                        y3="2.5087"
                        z3="-0.2448"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <formula concise="C 11 H 7 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</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/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,13,12,16,11,10,7,9,8,15,5,4,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s5s7;s4;s9;s8;s11;s1s6;s12s15;s13s14;s10;s11;s12;s13;s14;s16;s17;/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-31800.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=000156324.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000156324</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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 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="24">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 4 4 5 5 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 15 6 6 7 8 11 8 10 15 9 10 13 12 18 14 19 16 20 17 21 17 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3608 1.3587 1.2648 1.2649 1.3713 1.3923 1.3922 1.3174 1.3719 1.3961 1.4161 1.375 1.4259 1.3774 1.0812 1.3429 1.0811 1.4153 1.0814 1.3471 1.0843 1.4542 1.0832 1.3754 1.0809 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 7 7 8 8 2 2 3 4 4 9 4 4 5 1 1 7 5 5 7 4 4 14 9 9 16 8 8 17 11 11 17 1 1 6 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">15 8 11 11 10 3 15 15 9 10 10 5 13 13 7 12 12 7 18 18 14 19 19 16 20 20 17 21 21 17 22 22 6 16 16 15 23 23 14 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">106.7372 106.8591 129.5327 123.6082 105.2487 120.6584 119.6664 119.6752 125.369 105.2752 129.3558 111.2424 117.0139 131.7436 122.2911 110.3383 127.3705 111.3746 120.7058 127.9195 119.0229 119.8478 121.1237 106.2304 126.8789 126.8906 119.681 119.4185 120.9004 119.1059 121.91 118.9831 115.5151 110.5634 133.9215 106.1307 127.2353 126.634 121.5679 120.7453 117.6867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">15 15 9 9 8 8 11 11 7 7 11 11 7 7 8 8 10 10 8 8 2 2 3 3 4 4 10 10 4 4 9 9 4 4 5 5 1 1 7 7 4 4 19 19 9 9 20 20 8 8 21 21 11 11 22 22 1 1 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">9 9 15 15 7 7 7 7 8 8 8 8 11 11 11 11 8 8 10 10 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">7 12 6 16 9 10 9 10 5 13 5 13 14 19 14 19 4 13 7 18 1 16 1 16 1 12 1 12 5 18 5 18 17 21 17 21 16 20 16 20 17 22 17 22 15 23 15 23 14 24 14 24 13 24 13 24 12 23 12 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">179.9624 0.0058 -179.9385 0.0015 -179.9873 0.0198 0.0031 -179.9898 -0.0035 179.9825 -179.9946 -0.0086 -179.997 0.8536 -0.0081 -179.1574 -0.0145 -179.9977 0.0278 179.9218 179.92 -0.0021 -0.0842 179.9937 30.0643 -149.9869 -149.9446 30.0042 -0.0299 -179.9144 179.9776 0.0931 0.0139 179.9998 179.9964 -0.0177 -0.0105 -179.9221 -179.9644 0.124 0.0187 -179.6166 179.1568 -0.4785 0.011 -179.9993 179.9226 -0.0878 -0.0035 179.9652 -179.9892 -0.0205 -0.0134 -179.983 179.6327 -0.3369 -0.0079 -179.9976 179.917 -0.0727</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6786 NPrTT= 35889 LenC2= 6080 LenP2D= 20775.</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= 184 RedAO= T EigKep= 9.43D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 11 out of a maximum of 137</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="66">0.00419 0.00941 0.01755 0.01878 0.01956 0.01975 0.02040 0.02054 0.02117 0.02133 0.02156 0.02157 0.02202 0.02299 0.02308 0.02317 0.02413 0.02501 0.03016 0.04609 0.09938 0.14945 0.15892 0.15999 0.16000 0.16000 0.16040 0.16276 0.21460 0.22419 0.22615 0.22948 0.24057 0.24567 0.24871 0.25028 0.25153 0.25244 0.25947 0.28818 0.33913 0.35453 0.35509 0.35633 0.35840 0.35876 0.35892 0.35999 0.38780 0.41000 0.41299 0.42838 0.44227 0.44632 0.46832 0.47346 0.47617 0.49200 0.51082 0.51636 0.52830 0.53651 0.55599 0.59161 0.77665 0.79371</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.97015005D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00061434 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000050 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">2.67058 2.65713 2.46081 2.45559 2.67074 2.71369 2.63151 2.59382 2.59354 2.68936 2.70225 2.68804 2.67571 2.66203 2.05757 2.62623 2.05919 2.69725 2.05522 2.64360 2.06421 2.70732 2.06501 2.63293 2.05366 2.06718 1.85274 1.85672 2.30263 2.12384 1.84124 2.18238 2.03172 2.06908 2.19963 1.83151 2.25204 1.93348 2.07714 2.27257 2.06000 1.90293 2.32026 1.96183 2.11351 2.20784 2.07118 2.04773 2.16428 1.87725 2.19592 2.21001 2.08238 2.05967 2.14114 2.11328 2.06457 2.10534 2.04885 1.92870 2.30563 1.86316 2.23209 2.18794 2.09856 2.09656 2.08807 3.14136 -0.00018 3.14015 -0.00010 -3.14149 0.00060 -0.00081 3.14128 -0.00050 3.14112 -3.14129 0.00033 -3.14060 0.00096 -0.00004 3.14153 0.00016 -3.14146 0.00024 3.14121 3.14013 -0.00316 -0.00149 3.13840 -0.00022 3.14131 3.14075 -0.00091 -0.00054 -3.14147 3.14157 0.00065 -0.00037 3.14100 3.14126 -0.00056 0.00038 -3.14133 -3.14115 0.00033 -0.00020 3.14129 3.14142 -0.00028 -0.00043 3.14135 3.14128 -0.00013 0.00014 -3.14135 -3.14122 0.00047 0.00015 -3.14154 -3.14133 0.00016 0.00033 -3.14144 -3.13965 0.00176</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">0.00012 0.00004 -0.00003 -0.00008 0.00000 0.00000 -0.00005 0.00008 -0.00009 -0.00011 -0.00005 -0.00004 -0.00005 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00000 0.00004 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">0.00002 0.00008 0.00006 0.00004 0.00005 0.00010 0.00000 0.00006 0.00000 0.00008 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00007 0.00002 -0.00003 0.00001 0.00008 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00013 -0.00005 0.00002 0.00004 -0.00008 0.00011 -0.00006 -0.00005 -0.00005 -0.00001 0.00006 0.00006 0.00000 -0.00006 -0.00012 0.00009 0.00002 0.00008 -0.00007 -0.00002 -0.00006 -0.00007 0.00013 -0.00003 -0.00001 0.00004 -0.00002 -0.00005 0.00007 0.00003 -0.00008 0.00004 0.00003 0.00008 -0.00011 -0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00009 0.00016 0.00024 -0.00018 -0.00027 -0.00005 -0.00015 0.00035 0.00022 0.00024 0.00011 -0.00032 -0.00037 -0.00017 -0.00023 -0.00027 -0.00012 0.00009 0.00011 -0.00002 -0.00013 0.00025 0.00014 0.00040 0.00031 0.00052 0.00043 0.00012 0.00010 0.00002 0.00000 0.00001 0.00002 -0.00016 -0.00014 -0.00037 -0.00003 -0.00029 0.00006 0.00013 0.00015 0.00019 0.00022 0.00051 0.00023 0.00016 -0.00013 -0.00005 -0.00004 -0.00007 -0.00006 -0.00001 -0.00002 -0.00004 -0.00005 -0.00047 -0.00019 -0.00037 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">0.00020 0.00012 -0.00004 -0.00009 0.00008 0.00001 -0.00009 0.00014 -0.00014 -0.00021 -0.00006 -0.00010 -0.00010 -0.00007 0.00004 0.00005 -0.00003 -0.00001 -0.00002 0.00007 -0.00002 -0.00014 0.00000 -0.00007 0.00000 -0.00002 0.00005 0.00004 0.00011 -0.00016 0.00012 -0.00017 0.00007 0.00010 -0.00006 0.00001 0.00005 -0.00016 0.00010 0.00006 -0.00002 -0.00009 0.00012 -0.00001 0.00009 -0.00008 0.00010 0.00011 -0.00022 0.00005 -0.00015 0.00010 0.00001 0.00009 -0.00010 0.00001 -0.00015 0.00014 -0.00009 -0.00010 0.00019 0.00010 0.00011 -0.00021 -0.00007 -0.00008 0.00015 0.00008 0.00014 0.00092 -0.00008 -0.00014 -0.00065 0.00031 -0.00019 0.00031 0.00022 -0.00009 -0.00018 -0.00041 -0.00042 0.00011 0.00009 0.00018 0.00029 -0.00063 0.00008 0.00066 0.00193 0.00066 0.00193 -0.00079 -0.00087 -0.00016 -0.00023 0.00082 0.00006 0.00028 -0.00047 0.00010 0.00036 -0.00001 0.00025 -0.00015 -0.00031 -0.00008 -0.00024 0.00004 0.00007 0.00005 0.00008 0.00009 0.00005 0.00026 0.00021 0.00003 -0.00005 -0.00023 -0.00032 -0.00011 -0.00002 -0.00014 -0.00006 -0.00001 0.00004 -0.00121 -0.00117</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">0.00022 0.00020 0.00002 -0.00006 0.00012 0.00010 -0.00009 0.00020 -0.00014 -0.00012 -0.00007 -0.00007 -0.00013 -0.00004 0.00003 0.00012 -0.00001 -0.00004 -0.00001 0.00015 -0.00002 -0.00017 0.00001 -0.00006 0.00001 -0.00001 -0.00008 -0.00001 0.00013 -0.00012 0.00003 -0.00007 0.00001 0.00005 -0.00011 0.00000 0.00011 -0.00010 0.00010 0.00000 -0.00014 0.00000 0.00014 0.00008 0.00002 -0.00010 0.00004 0.00005 -0.00009 0.00002 -0.00017 0.00014 -0.00001 0.00004 -0.00003 0.00005 -0.00023 0.00018 -0.00006 -0.00003 0.00009 0.00009 0.00014 -0.00022 -0.00005 -0.00011 0.00017 0.00010 0.00023 0.00108 0.00016 -0.00032 -0.00092 0.00027 -0.00034 0.00066 0.00044 0.00015 -0.00007 -0.00072 -0.00079 -0.00007 -0.00014 -0.00009 0.00017 -0.00053 0.00019 0.00064 0.00180 0.00091 0.00207 -0.00039 -0.00055 0.00036 0.00020 0.00093 0.00016 0.00030 -0.00047 0.00011 0.00038 -0.00016 0.00011 -0.00052 -0.00034 -0.00037 -0.00019 0.00016 0.00023 0.00024 0.00030 0.00061 0.00027 0.00042 0.00009 -0.00002 -0.00010 -0.00030 -0.00038 -0.00012 -0.00005 -0.00019 -0.00011 -0.00048 -0.00016 -0.00158 -0.00126</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">2.67080 2.65733 2.46082 2.45553 2.67086 2.71379 2.63142 2.59402 2.59339 2.68924 2.70218 2.68797 2.67558 2.66199 2.05760 2.62634 2.05918 2.69721 2.05521 2.64374 2.06419 2.70715 2.06502 2.63286 2.05367 2.06716 1.85265 1.85670 2.30276 2.12372 1.84128 2.18232 2.03173 2.06914 2.19952 1.83151 2.25215 1.93338 2.07723 2.27257 2.05987 1.90293 2.32039 1.96190 2.11353 2.20775 2.07122 2.04777 2.16419 1.87728 2.19575 2.21016 2.08237 2.05971 2.14111 2.11333 2.06434 2.10552 2.04879 1.92868 2.30571 1.86324 2.23222 2.18772 2.09850 2.09645 2.08823 3.14147 0.00005 3.14123 0.00006 3.14138 -0.00032 -0.00054 3.14094 0.00016 3.14156 -3.14114 0.00026 -3.14133 0.00017 -0.00010 3.14139 0.00007 -3.14129 -0.00029 3.14140 3.14077 -0.00136 -0.00058 3.14047 -0.00061 3.14076 3.14112 -0.00070 0.00039 -3.14131 -3.14131 0.00017 -0.00026 3.14139 3.14109 -0.00045 -0.00014 3.14152 -3.14152 0.00014 -0.00004 3.14151 -3.14153 0.00002 0.00017 -3.14156 -3.14149 -0.00004 0.00012 -3.14145 -3.14153 0.00009 0.00003 -3.14158 -3.14152 0.00005 -0.00015 3.14159 -3.14123 0.00051</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">0.000116 0.000028 0.004608 0.000614</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">-3.033853e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 4 4 5 5 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 15 6 6 7 8 11 8 10 15 9 10 13 12 18 14 19 16 20 17 21 17 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4132 1.4061 1.3022 1.2994 1.4133 1.436 1.3925 1.3726 1.3724 1.4231 1.43 1.4224 1.4159 1.4087 1.0888 1.3897 1.0897 1.4273 1.0876 1.3989 1.0923 1.4327 1.0928 1.3933 1.0868 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 7 7 8 8 2 2 3 4 4 9 4 4 5 1 1 7 5 5 7 4 4 14 9 9 16 8 8 17 11 11 17 1 1 6 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">15 8 11 11 10 3 15 15 9 10 10 5 13 13 7 12 12 7 18 18 14 19 19 16 20 20 17 21 21 17 22 22 6 16 16 15 23 23 14 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">106.1541 106.382 131.931 121.687 105.4953 125.0412 116.4089 118.5498 126.0296 104.938 129.0324 110.7802 119.0112 130.2086 118.0294 109.0297 132.941 112.4045 121.0954 126.5001 118.6698 117.3261 124.0041 107.5587 125.8169 126.6244 119.3116 118.0103 122.6782 121.0821 118.291 120.6269 117.3906 110.5066 132.1028 106.751 127.8891 125.3599 120.2384 120.1243 119.6374</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">15 15 9 9 8 8 11 11 7 7 11 11 7 7 8 8 10 10 8 8 2 2 3 3 4 4 10 10 4 4 9 9 4 4 5 5 1 1 7 7 4 4 19 19 9 9 20 20 8 8 21 21 11 11 22 22 1 1 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">9 9 15 15 7 7 7 7 8 8 8 8 11 11 11 11 8 8 10 10 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">7 12 6 16 9 10 9 10 5 13 5 13 14 19 14 19 4 13 7 18 1 16 1 16 1 12 1 12 5 18 5 18 17 21 17 21 16 20 16 20 17 22 17 22 15 23 15 23 14 24 14 24 13 24 13 24 12 23 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">179.9868 -0.0103 179.9171 -0.0057 180.0058 0.0344 -0.0464 179.9823 -0.0285 179.9731 -179.9828 0.0188 -179.9433 0.0552 -0.0022 179.9963 0.0093 -179.9925 0.0138 179.9779 179.9162 -0.1813 -0.0856 179.817 -0.0125 179.9837 179.9519 -0.0519 -0.0311 -179.9929 -180.0013 0.037 -0.0213 179.9662 179.9807 -0.0319 0.0219 180.0153 -179.9746 0.0189 -0.0117 179.9824 -180.0101 -0.016 -0.0248 -180.0141 -180.0182 -0.0075 0.008 -179.9863 -179.9788 0.0269 0.0089 -179.9968 -179.985 0.0093 0.019 180.0086 -179.8886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="1.4005" y3="0.1611" z3="0.2137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.8412"
                                 y3="0.7221"
                                 z3="-0.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.1880" y3="2.0167" z3="0.6348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.5807"
                                 y3="0.0447"
                                 z3="-0.0527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.8440"
                                 y3="-1.7380"
                                 z3="0.4262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.6083" y3="0.9060" z3="0.1994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.7222"
                                 y3="-1.0176"
                                 z3="0.0698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8642"
                                 y3="-0.4452"
                                 z3="0.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6842"
                                 y3="-0.9569"
                                 z3="-0.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5215"
                                 y3="-2.0974"
                                 z3="0.3629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3049"
                                 y3="1.3780"
                                 z3="-0.3431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.5200"
                                 y3="-1.9556"
                                 z3="-0.5326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.9373"
                                 y3="0.4907"
                                 z3="0.0981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3210"
                                 y3="2.2533"
                                 z3="-0.4128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.7024"
                                 y3="-0.1273"
                                 z3="-0.0471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.8285"
                                 y3="-1.4169"
                                 z3="-0.5085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.6774"
                                 y3="1.7823"
                                 z3="-0.1826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2187"
                                 y3="-3.1209"
                                 z3="0.5351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.2853"
                                 y3="1.6900"
                                 z3="-0.5218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.2335"
                                 y3="-2.9512"
                                 z3="-0.8425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.9530"
                                 y3="0.1512"
                                 z3="0.2677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1605"
                                 y3="3.2999"
                                 z3="-0.6414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.7455"
                                 y3="-1.9132"
                                 z3="-0.7935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.4805"
                                 y3="2.5087"
                                 z3="-0.2448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,13,12,16,11,10,7,9,8,15,5,4,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s5s7;s4;s9;s8;s11;s1s6;s12s15;s13s14;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.493629 0.000000 2.610696 2.198022 0.000000 2.995342 6.457638 5.205952 0.000000 4.654838 8.081401 7.108186 2.236804 0.000000 2.330120 1.264843 1.264864 5.266034 6.976700 0.000000 2.432262 5.829680 4.981553 1.371317 2.268928 4.740281 0.000000 4.307769 7.795598 6.550022 1.392331 1.317401 6.612085 2.219590 0.000000 1.360770 4.483800 3.953243 2.476683 3.649482 3.478668 1.416097 3.594355 0.000000 3.696102 6.969673 6.259324 2.182847 1.371926 5.946595 1.375048 2.137392 2.523026 0.000000 3.018288 6.189701 4.642238 1.392152 3.559509 4.965544 2.499785 2.454069 3.078207 3.552993 0.000000 2.247590 4.297483 4.463655 3.721000 4.473382 3.617399 2.504035 4.690548 1.377358 3.173760 4.373655 0.000000 5.349216 8.782278 7.306615 2.403169 2.504008 7.557699 3.551428 1.425887 4.846339 3.550277 2.812737 6.013675 0.000000 4.315016 7.334843 5.612711 2.357038 4.111925 6.111187 3.672581 2.814398 4.409609 4.491047 1.342932 5.699340 2.445445 0.000000 1.358725 2.301516 2.301637 4.286556 5.794905 1.396111 3.540365 5.580036 2.182369 4.678753 4.290920 2.230798 6.669979 5.570955 0.000000 2.247408 2.978225 3.636755 4.667448 5.757953 2.550505 3.619578 5.815178 2.233772 4.488309 4.992376 1.415256 7.055703 6.324308 1.375449 0.000000 5.345130 8.585957 6.917861 2.726221 3.668474 7.348146 4.078769 2.397901 5.151356 4.471862 2.412048 6.411502 1.347060 1.454185 6.660839 7.257260 0.000000 4.211298 7.196780 6.769334 3.239996 2.136790 6.295121 2.210631 3.161918 2.947428 1.081154 4.584623 3.162022 4.541521 5.567370 4.967456 4.513596 5.531878 0.000000 2.391739 5.241629 3.675360 2.145956 4.381419 4.036695 2.805703 3.419559 2.852646 4.081088 1.081139 4.068123 3.893546 2.115009 3.529061 4.398722 3.410267 5.013286 0.000000 3.290875 5.214728 5.539180 4.185561 4.439309 4.647927 2.897562 4.909546 2.203210 3.126018 5.043297 1.081360 6.282402 6.317114 3.280966 2.238226 6.852622 2.817777 4.893908 0.000000 6.353737 9.814897 8.360068 3.389160 2.835856 8.594780 4.393737 2.174312 5.755838 4.103713 3.897018 6.854109 1.084284 3.436470 7.666930 7.975786 2.119059 4.972237 4.977815 7.009295 0.000000 4.823275 7.487405 5.646392 3.358432 5.194938 6.302123 4.606009 3.896818 5.150073 5.527005 2.124790 6.417024 3.405214 1.083231 5.978853 6.867022 2.194218 6.595287 2.474360 7.115893 4.305674 0.000000 3.288799 2.958281 4.218407 5.722811 6.703721 2.992083 4.637643 6.839477 3.284709 5.395598 6.044948 2.241142 8.099327 7.369334 2.198775 1.080938 8.314407 5.278920 5.413337 2.718453 9.002877 7.879110 0.000000 6.348827 9.494148 7.734446 3.810123 4.600308 8.258005 5.163195 3.393083 6.221763 5.508279 3.372326 7.484571 2.117775 2.181030 7.653864 8.300684 1.084664 6.552860 4.283305 7.925752 2.458398 2.483081 9.355284 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0800943 0.2852469 0.2308735</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-14.00622 -10.02677 -10.01262 -9.98656 -9.97072 -9.97045 -9.95711 -9.94741 -9.94495 -9.93540 -9.93517 -9.93438 -1.14187 -1.10114 -1.00077 -0.96309 -0.87170 -0.81018 -0.79489 -0.78364 -0.72831 -0.72163 -0.66921 -0.61670 -0.61277 -0.58772 -0.58114 -0.54586 -0.52878 -0.50154 -0.48896 -0.47871 -0.46679 -0.46064 -0.45124 -0.44212 -0.44142 -0.43196 -0.41538 -0.40899 -0.40142 -0.37539 -0.37242 -0.34383 -0.33603 -0.32005 -0.30103 -0.27683 -0.26087 -0.26071 -0.24638 -0.23843 -0.22970 -0.21228</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.13531 -0.08172 -0.07109 -0.03340 -0.00537 0.01907 0.06207 0.07097 0.07898 0.08672 0.09232 0.10050 0.10578 0.11474 0.12116 0.12452 0.13577 0.14750 0.15444 0.16574 0.18705 0.18875 0.19535 0.20769 0.21762 0.22845 0.23726 0.23877 0.24881 0.25691 0.27610 0.28480 0.29273 0.29487 0.29966 0.30809 0.31419 0.31549 0.32401 0.33347 0.33763 0.34197 0.35332 0.35996 0.36488 0.36931 0.38181 0.39373 0.40438 0.40606 0.42478 0.42668 0.44641 0.45613 0.46356 0.47324 0.50409 0.52009 0.53122 0.54546 0.54867 0.55617 0.56581 0.57577 0.59052 0.59719 0.61371 0.62530 0.63072 0.64253 0.64804 0.67048 0.67894 0.68795 0.70138 0.73238 0.74460 0.76207 0.77905 0.81696 0.83101 0.85502 0.87433 0.88541 0.88917 0.90833 0.92105 0.93081 0.93872 0.95802 0.97476 1.01925 1.04216 1.05388 1.11938 1.14716 1.17381 1.20371 1.26120 1.30525 1.31446 1.34712 1.35622 1.43422 1.52253 1.58883 1.74482 1.77232 22.25780 22.36344 22.39746 22.46459 22.51678 22.54314 22.59181 22.64789 22.67762 22.71647 22.72478 31.33426 31.45262 31.55340 41.46842 41.48751 41.57538</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">1.13227 0.85931 0.95455 0.87305 1.03556 1.20436 1.22888 0.17434 0.31946 0.42049 1.13270 0.85887 0.98629 0.92806 0.89615 1.32884 1.08603 0.18723 0.43645 0.37365 1.13270 0.85886 0.98686 0.92866 1.32454 0.95217 1.03283 0.41602 0.23122 0.34834 1.15917 0.83092 0.84065 0.69465 1.01456 1.01825 1.08802 0.09921 0.12403 0.38320 1.15972 0.83031 0.88668 0.74080 1.05362 0.99476 0.89710 0.10815 0.06840 0.28950 1.15948 0.83059 0.89312 0.57543 0.98822 0.99224 1.00137 0.08094 0.14273 0.27922 1.17410 0.81404 0.75613 0.23403 0.90248 0.86715 0.91650 -0.12748 -0.14317 0.21190 1.17431 0.81401 0.78077 0.24170 0.84909 0.90594 0.85113 -0.01678 0.06786 0.19531 1.17429 0.81381 0.77189 0.33792 0.92937 0.80582 0.85846 -0.08066 0.00716 0.16478 1.17430 0.81406 0.76211 0.54166 0.85234 0.97010 0.81002 0.13116 0.20021 0.21567 1.17429 0.81417 0.76280 0.43919 1.00257 0.81996 0.80847 0.10330 0.04494 0.20179 1.17427 0.81411 0.74961 0.52879 0.89242 0.94483 0.82760 0.00843 0.17671 0.22344 1.17431 0.81407 0.75439 0.52440 0.94789 0.92585 0.77927 0.18791 -0.00423 0.20685 1.17432 0.81415 0.75026 0.53773 0.90816 0.95161 0.78442 -0.03988 0.14182 0.23112 1.17418 0.81410 0.77620 0.20277 0.73477 0.91597 0.94964 -0.02684 0.01992 0.17701 1.17433 0.81414 0.75691 0.50994 0.96062 0.88863 0.79175 0.13612 0.09706 0.20922 1.17437 0.81414 0.75764 0.50604 0.92216 0.93960 0.76428 0.03757 0.03028 0.22584 0.51728 0.20859 0.51256 0.19492 0.51104 0.20928 0.51359 0.22122 0.51534 0.23838 0.50765 0.19790 0.51850 0.23195</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4622 -1.5188 -2.1123</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3308</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.1535 -91.2095 -98.2035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.7159 -1.8613 -1.3733</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.9647 9.9793 2.9853 -25.7159 -1.8613 -1.3733</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-134.1225 -8.7192 5.5273 -6.5633 -5.1771 -13.8346 13.2667 -0.8588 -16.0464 -2.6260</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4757.0942 -1126.4236 -166.7919 -367.8756 -16.2167 -118.4667 -11.3164 9.4717 5.5095 -980.6554 -773.2900 -243.4172 4.1847 -8.4947 13.3797</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.345106"
                                 y3="0.18552"
                                 z3="-0.147995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.88724"
                                 y3="0.723277"
                                 z3="-0.26428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.120217"
                                 y3="2.208174"
                                 z3="-0.253418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.578446"
                                 y3="0.068534"
                                 z3="-0.059108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.948163"
                                 y3="-1.792009"
                                 z3="0.024768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.616746"
                                 y3="1.007468"
                                 z3="-0.235798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.741823"
                                 y3="-1.070527"
                                 z3="-0.056692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.927856"
                                 y3="-0.419954"
                                 z3="-0.007776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.687512"
                                 y3="-1.064406"
                                 z3="-0.098806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.63175"
                                 y3="-2.179002"
                                 z3="-0.004991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.294866"
                                 y3="1.431308"
                                 z3="-0.098877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.651883"
                                 y3="-2.091227"
                                 z3="-0.102506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.995081"
                                 y3="0.510514"
                                 z3="0.002133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.352345"
                                 y3="2.332974"
                                 z3="-0.088236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.721945"
                                 y3="-0.097846"
                                 z3="-0.181336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.937822"
                                 y3="-1.474042"
                                 z3="-0.154454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.710429"
                                 y3="1.879598"
                                 z3="-0.03775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.354608"
                                 y3="-3.231824"
                                 z3="0.011719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.245642"
                                 y3="1.723016"
                                 z3="-0.136702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.445256"
                                 y3="-3.158532"
                                 z3="-0.071144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.014888"
                                 y3="0.121044"
                                 z3="0.040831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.122739"
                                 y3="3.400882"
                                 z3="-0.119323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.910468"
                                 y3="-1.958516"
                                 z3="-0.17102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.524661"
                                 y3="2.610074"
                                 z3="-0.030438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,13,12,16,11,10,7,9,8,15,5,4,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s5s7;s4;s9;s8;s11;s1s6;s12s15;s13s14;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.584609 0.000000 2.693188 2.308118 0.000000 2.927241 6.501991 5.166551 0.000000 4.729970 8.234303 7.273519 2.311878 0.000000 2.417366 1.302203 1.299441 5.282314 7.141638 0.000000 2.437470 5.911614 5.069905 1.413295 2.322737 4.831901 0.000000 4.317923 7.902436 6.598983 1.436023 1.372591 6.702338 2.281310 0.000000 1.413210 4.567374 4.080654 2.533712 3.709826 3.590521 1.429968 3.673484 0.000000 3.804351 7.140567 6.472265 2.248819 1.372440 6.144394 1.422449 2.184982 2.574899 0.000000 2.919563 6.224717 4.485572 1.392535 3.624700 4.931766 2.562580 2.470248 3.187226 3.627209 0.000000 2.297772 4.291286 4.545726 3.886062 4.611524 3.671562 2.602645 4.876078 1.408683 3.286254 4.592559 0.000000 5.352172 8.888862 7.319482 2.457482 2.529459 7.631742 3.617573 1.415923 4.941380 3.580346 2.854685 6.218377 0.000000 4.276245 7.418471 5.476476 2.393210 4.169322 6.116272 3.765447 2.813591 4.558840 4.569913 1.389739 5.967210 2.455220 0.000000 1.406092 2.317245 2.341270 4.305344 5.921385 1.423149 3.599908 5.661637 2.253879 4.828765 4.298823 2.263806 6.747014 5.627252 0.000000 2.300203 2.939474 3.688059 4.773396 5.897291 2.573995 3.702994 5.961442 2.287967 4.626045 5.134179 1.427323 7.213052 6.517946 1.393285 0.000000 5.332962 8.678037 6.841944 2.797456 3.750421 7.381554 4.185238 2.429251 5.292709 4.560067 2.457570 6.672784 1.398931 1.432652 6.730999 7.447131 0.000000 4.358004 7.394570 7.048967 3.308698 2.147709 6.538136 2.247530 3.222127 2.979962 1.088817 4.664826 3.217608 4.580097 5.654418 5.145618 4.641375 5.628408 0.000000 2.212352 5.230892 3.402647 2.125958 4.436788 3.929360 2.838394 3.435580 2.939716 4.142993 1.089676 4.260308 3.943061 2.193763 3.481968 4.511756 3.469735 5.079594 0.000000 3.346433 5.191627 5.624966 4.422316 4.602034 4.700855 3.023787 5.160226 2.227174 3.229834 5.345621 1.087574 6.562357 6.676728 3.318113 2.252154 7.208673 2.802049 5.166521 0.000000 6.363123 9.925115 8.403727 3.438296 2.816271 8.681439 4.437165 2.156559 5.825990 4.091202 3.946502 7.025705 1.092333 3.463874 7.743117 8.113447 2.190958 4.963892 5.034237 7.245800 0.000000 4.729199 7.505357 5.378580 3.377044 5.260058 6.219621 4.680209 3.906334 5.276052 5.602611 2.136589 6.664182 3.445960 1.092756 5.976279 7.026763 2.200391 6.678323 2.517743 7.467183 4.375787 0.000000 3.343427 2.855660 4.241767 5.852319 6.863445 2.981196 4.737659 7.011169 3.345459 5.549087 6.212215 2.263517 8.283948 7.592533 2.207892 1.086752 8.533871 5.419939 5.552306 2.743589 9.166866 8.070031 0.000000 6.351885 9.602009 7.658682 3.891071 4.676187 8.300183 5.278009 3.425109 6.377556 5.595072 3.438859 7.762547 2.165564 2.190681 7.737500 8.507881 1.093902 6.646713 4.371289 8.301710 2.537848 2.530318 9.593914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0281243 0.2820845 0.2213526</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= 181 181 181 181 181 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6786 NPrTT= 35889 LenC2= 6051 LenP2D= 20578.</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= 184 RedAO= T EigKep= 1.06D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24.</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">-811.773426913832</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.871367792474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097940878642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.995642414925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124274622451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.125726955636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.869915459289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.763992966893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.638266011257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.905438859183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141445892290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.136303568064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230864708881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.136287065730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016502334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148063415995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011776350264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148490099518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000426683524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148549439057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059339538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148553195399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003756342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148546404899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006790500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148546325670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000079229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148546609078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148546635674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148546658354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148546662186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148546662562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.148546662576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-812.148546663</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">8.100126366111e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.140380310521e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.395990280872e+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=148136804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122374 IEndB=      122374 NGot=   402653184 MDV=   257682101</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682101 LenY=   257647804</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.36212684e+00 -5.97554094e-01 -8.31058784e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020333440 0.030789195 0.011529046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040504530 -0.023591725 -0.012801588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027645470 0.034319563 0.014720659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014679360 0.033414941 -0.004513524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010051328 -0.042322542 0.008905916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006937877 0.007724687 0.000890944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022846213 0.008027435 0.000497107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028323399 0.039534639 -0.004459100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023598975 -0.021138971 -0.005697914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012111103 -0.033327043 0.004945454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022711393 -0.012634809 -0.001538212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012404712 -0.016331360 -0.004536207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009584833 -0.036055776 0.007786835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042764759 0.012873516 0.000988781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014888757 -0.004754039 -0.003287684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016376391 -0.013007894 -0.004573757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015626923 0.044287693 -0.009881284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002571035 -0.004057165 0.001752228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008427048 -0.004380445 0.001975135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001854712 -0.002574042 -0.001998009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004091620 -0.005342221 0.001371865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003942508 0.005051183 -0.001240156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004228693 -0.000342234 -0.000818915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005785800 0.003837413 -0.000017619</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044287693</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017721280</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175194823239</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175214153932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019330693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175213638160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000515772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175214163604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000525444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175214155965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175214367620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175214369374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175214369418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175214369461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175214369426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-812.175214369</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.086447999712e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.100197071849e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.376893426066e+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=148136804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122374 IEndB=      122374 NGot=   402653184 MDV=   257682101</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682101 LenY=   257647804</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.874336 -18.793037 -18.791555 -14.211058 -14.112085 -14.017317 -10.025615 -10.019250 -9.996820 -9.983390 -9.977176 -9.959284 -9.958535 -9.949288 -9.946126 -9.945338 -9.943505 -1.104824 -1.063513 -0.980098 -0.944510 -0.864574 -0.797893 -0.782505 -0.768779 -0.721015 -0.716593 -0.659779 -0.614919 -0.604201 -0.588626 -0.565776 -0.540500 -0.521008 -0.487327 -0.478476 -0.477903 -0.467361 -0.447991 -0.447136 -0.439253 -0.437612 -0.418334 -0.411519 -0.409440 -0.400946 -0.374200 -0.369683 -0.348817 -0.335562 -0.319914 -0.295211 -0.276666 -0.258170 -0.252713 -0.247273 -0.245259 -0.233549 -0.206228 -0.138652 -0.092390 -0.082925 -0.040536 -0.012038 0.019114 0.037531 0.057026 0.063805 0.075257 0.081972 0.086481 0.096280 0.101386 0.109666 0.118940 0.131412 0.134770 0.146386 0.162956 0.176167 0.178311 0.183195 0.204831 0.213238 0.215022 0.230715 0.236125 0.245614 0.248183 0.272197 0.278537 0.279759 0.287978 0.290920 0.300595 0.306804 0.311828 0.314887 0.325052 0.329654 0.335469 0.336886 0.343582 0.347931 0.361104 0.376526 0.391262 0.396770 0.396946 0.406186 0.417203 0.422453 0.434860 0.458719 0.464337 0.479012 0.504636 0.514234 0.535859 0.543174 0.556926 0.564431 0.567198 0.580717 0.589250 0.589823 0.609431 0.620142 0.622428 0.641126 0.654629 0.655790 0.670031 0.719630 0.725243 0.746468 0.763796 0.766242 0.824731 0.827114 0.845230 0.870969 0.881342 0.896200 0.904076 0.919430 0.935694 0.960362 0.964998 0.994910 1.015175 1.032563 1.064947 1.114836 1.143805 1.193394 1.218531 1.250252 1.316111 1.326242 1.358899 1.381893 1.442273 1.514448 1.576719 1.737095 1.748499 22.246219 22.358074 22.396401 22.452376 22.518919 22.530075 22.570297 22.623818 22.656472 22.696569 22.702437 31.339581 31.445440 31.540670 41.457357 41.489195 41.553106</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.115185 29.117298 29.117378 22.046985 22.044369 22.046591 15.954818 15.954836 15.954602 15.954068 15.955472 15.953840 15.954854 15.954287 15.955789 15.954885 15.955249 2.437350 2.517752 1.818164 2.800101 1.959765 1.685244 1.923186 1.872691 1.800739 1.841313 1.955407 1.665979 1.578934 1.736770 1.724929 1.779442 1.591746 2.294427 1.608969 1.570874 1.344613 1.614584 1.266191 2.071587 1.554457 1.677889 1.514694 1.642178 1.537410 1.986475 1.453344 1.733597 1.154927 1.343594 1.593379 1.378237 2.453524 2.400273 1.354850 1.971618 2.556664 1.564027 2.348740 1.596795 1.811178 1.825494 1.955368 2.578035 1.881953 1.879300 2.077644 2.193699 2.152057 1.757602 1.887352 1.585867 1.390905 1.344484 1.645811 1.621506 1.869569 1.792780 1.535142 1.806045 1.398397 1.918159 2.225057 1.252411 1.938169 1.322972 1.881713 1.260638 1.322315 1.744913 2.346249 1.334775 1.799560 1.944221 2.113708 1.357833 1.696498 1.809956 1.363389 2.086669 1.424745 1.645980 2.125792 1.832325 1.514643 1.762352 1.456603 2.426736 2.380387 1.524544 2.710078 2.426845 2.612144 1.656613 2.756011 2.534242 2.235538 2.493767 2.427601 2.286208 2.014988 2.438753 2.806385 2.785588 2.056001 2.492909 2.251316 2.103683 2.407726 2.400929 2.286080 2.249158 1.966946 2.474511 2.409608 2.547202 2.469739 2.629409 2.454536 2.699164 2.778523 2.837536 2.732695 2.778530 2.729902 2.752944 2.787957 2.759267 2.745183 2.941824 2.913435 3.073538 2.635096 2.611446 2.965330 2.916516 2.872954 3.064861 3.618083 3.158936 3.527782 3.218672 4.203255 4.896686 5.346731 5.453885 57.406856 57.406143 57.407685 57.405165 57.404606 57.400601 57.399319 57.397215 57.392446 57.386197 57.386083 80.066816 80.072194 80.067839 105.851733 105.842544 105.839191</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.086447999712D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1970.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T13:48:03.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N N N C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.202281 -0.214270 -0.212185 -0.252658 -0.029057 0.056639 0.394302 0.136663 0.217154 -0.471621 -0.171487 -0.340214 -0.310706 -0.253705 0.262261 -0.338721 -0.171920 0.274128 0.292527 0.279678 0.265189 0.246285 0.294452 0.249546</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-14.01732 -10.02561 -10.01925 -9.99682 -9.98339 -9.97718 -9.95928 -9.95853 -9.94929 -9.94613 -9.94534 -9.94350 -1.10482 -1.06351 -0.98010 -0.94451 -0.86457 -0.79789 -0.78251 -0.76878 -0.72101 -0.71659 -0.65978 -0.61492 -0.60420 -0.58863 -0.56578 -0.54050 -0.52101 -0.48733 -0.47848 -0.47790 -0.46736 -0.44799 -0.44714 -0.43925 -0.43761 -0.41833 -0.41152 -0.40944 -0.40095 -0.37420 -0.36968 -0.34882 -0.33556 -0.31991 -0.29521 -0.27667 -0.25817 -0.25271 -0.24727 -0.24526 -0.23355 -0.20623</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.13865 -0.09239 -0.08292 -0.04054 -0.01204 0.01911 0.03753 0.05703 0.06380 0.07526 0.08197 0.08648 0.09628 0.10139 0.10967 0.11894 0.13141 0.13477 0.14639 0.16296 0.17617 0.17831 0.18319 0.20483 0.21324 0.21502 0.23071 0.23613 0.24561 0.24818 0.27220 0.27854 0.27976 0.28798 0.29092 0.30059 0.30680 0.31183 0.31489 0.32505 0.32965 0.33547 0.33689 0.34358 0.34793 0.36110 0.37653 0.39126 0.39677 0.39695 0.40619 0.41720 0.42245 0.43486 0.45872 0.46434 0.47901 0.50464 0.51423 0.53586 0.54317 0.55693 0.56443 0.56720 0.58072 0.58925 0.58982 0.60943 0.62014 0.62243 0.64113 0.65463 0.65579 0.67003 0.71963 0.72524 0.74647 0.76380 0.76624 0.82473 0.82711 0.84523 0.87097 0.88134 0.89620 0.90408 0.91943 0.93569 0.96036 0.96500 0.99491 1.01518 1.03256 1.06495 1.11484 1.14381 1.19339 1.21853 1.25025 1.31611 1.32624 1.35890 1.38189 1.44227 1.51445 1.57672 1.73710 1.74850 22.24622 22.35807 22.39640 22.45238 22.51892 22.53007 22.57030 22.62382 22.65647 22.69657 22.70244 31.33958 31.44544 31.54067 41.45736 41.48920 41.55311</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                                dictRef="g:totaloccup"
                                rows="184">1.13239 0.85924 0.95627 0.90032 1.02217 1.16082 1.23830 0.22468 0.32286 0.45304 1.13278 0.85882 0.99106 0.93615 0.87768 1.33282 1.06896 0.19766 0.44463 0.38525 1.13278 0.85881 0.99152 0.93522 1.28782 0.93235 1.05859 0.41675 0.22812 0.38369 1.15925 0.83091 0.83748 0.72760 0.99532 1.00476 1.07751 0.12799 0.11592 0.40316 1.15984 0.83022 0.89205 0.77490 1.05643 0.96811 0.87720 0.13307 0.07022 0.29883 1.15959 0.83057 0.88880 0.62848 0.96791 0.97162 0.99305 0.07876 0.11806 0.31416 1.17420 0.81413 0.75153 0.30168 0.89309 0.83190 0.90928 -0.13699 -0.14339 0.23241 1.17442 0.81404 0.78097 0.27674 0.82750 0.88821 0.84001 -0.03893 0.03811 0.20891 1.17443 0.81380 0.77244 0.39371 0.91855 0.76990 0.84610 -0.09542 -0.04740 0.20671 1.17437 0.81408 0.76393 0.54851 0.84770 0.96453 0.78814 0.12366 0.18426 0.22494 1.17437 0.81418 0.76577 0.48372 1.00258 0.80431 0.78723 0.11825 0.04367 0.20908 1.17429 0.81416 0.74778 0.54085 0.87683 0.94835 0.81809 -0.00059 0.16081 0.25284 1.17435 0.81412 0.75362 0.55158 0.94498 0.91861 0.76261 0.17277 -0.01546 0.22212 1.17436 0.81418 0.75159 0.54374 0.90419 0.94949 0.77105 -0.06531 0.13693 0.24141 1.17431 0.81413 0.77467 0.23974 0.71149 0.89348 0.94172 -0.03289 -0.00627 0.20461 1.17437 0.81416 0.75887 0.51251 0.96076 0.89218 0.76678 0.13978 0.07233 0.22175 1.17441 0.81418 0.75795 0.52376 0.92601 0.92878 0.74807 0.03171 0.03084 0.24181 0.51361 0.22324 0.50536 0.17277 0.50882 0.22421 0.50891 0.22664 0.51111 0.24583 0.50443 0.20238 0.51324 0.23784</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N N N C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.270085 -0.225815 -0.225640 -0.279905 -0.060882 0.048998 0.372161 0.190012 0.247172 -0.434117 -0.203159 -0.333426 -0.299304 -0.221629 0.285027 -0.313489 -0.177527 0.263148 0.321872 0.266968 0.264451 0.243057 0.293184 0.248928</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.57514429e+00 -7.00273986e-01 6.57964018e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0036 -1.7799 0.1672</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3846</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.2155 -90.4925 -99.4752</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-27.0280 1.4701 0.7929</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.1544 10.5686 1.5859 -27.0280 1.4701 0.7929</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-134.4089 -17.6548 29.6938 -8.4177 -6.2769 16.7280 13.2634 1.1849 10.2172 3.5895</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4845.6886 -1225.2655 -110.8183 -401.4070 96.7749 -142.5106 16.4303 60.8163 13.4527 -1018.7349 -793.0541 -267.6936 19.9190 28.0959 29.6745</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-812.1752144</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.947E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.896E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.0365102,7.8574591,1.1790512,-20.0946933,1.0929766,0.5895313</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H7N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5751443 -0.700274 0.0657964</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.34510555"
                        y3="0.18551972"
                        z3="-0.14799538">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010332 0.000162327 -0.000011598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030159 0.000015149 -0.000006443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000045862 -0.000073916 0.000015602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000058168 0.000040070 0.000071176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000099707 -0.000115896 -0.000008774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000106683 -0.000016078 0.000039122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021745 -0.000058284 -0.000075837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000055599 0.000138108 -0.000057894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000069094 -0.000171606 -0.000027610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000094849 0.000088106 0.000068672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007495 -0.000089538 0.000007293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000039113 0.000048143 0.000039914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017284 -0.000097634 -0.000022435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000070226 0.000018281 0.000003366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000163261 0.000000100 -0.000034538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000079211 -0.000005126 -0.000007014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000043811 0.000083571 0.000014075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010452 -0.000002058 -0.000005848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011165 0.000024517 0.000009148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017083 0.000005974 0.000008950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005352 0.000020156 0.000013936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000027522 -0.000008368 -0.000012973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009902 0.000013990 -0.000015030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005273 -0.000019989 -0.000005260</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.88724028"
                        y3="0.72327663"
                        z3="-0.26427957"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.12021683"
                        y3="2.20817399"
                        z3="-0.25341785"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.57844609"
                        y3="0.06853409"
                        z3="-0.05910844"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.94816281"
                        y3="-1.79200879"
                        z3="0.02476797"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.61674607"
                        y3="1.00746826"
                        z3="-0.23579823"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.74182301"
                        y3="-1.0705268"
                        z3="-0.05669164"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.92785557"
                        y3="-0.4199537"
                        z3="-0.00777555"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.68751206"
                        y3="-1.06440557"
                        z3="-0.09880611"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.63175036"
                        y3="-2.1790019"
                        z3="-0.00499129"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.29486561"
                        y3="1.43130841"
                        z3="-0.09887703"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.65188347"
                        y3="-2.09122704"
                        z3="-0.10250614"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.9950806"
                        y3="0.51051435"
                        z3="0.00213251"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.35234471"
                        y3="2.33297351"
                        z3="-0.08823633"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.72194546"
                        y3="-0.09784577"
                        z3="-0.18133633"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.93782162"
                        y3="-1.47404248"
                        z3="-0.15445429"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7104294"
                        y3="1.87959796"
                        z3="-0.03774995"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.35460809"
                        y3="-3.23182414"
                        z3="0.01171904"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.24564184"
                        y3="1.72301603"
                        z3="-0.13670214"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.44525631"
                        y3="-3.15853165"
                        z3="-0.07114357"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.01488782"
                        y3="0.12104405"
                        z3="0.0408308"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.12273873"
                        y3="3.40088248"
                        z3="-0.11932314"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.91046812"
                        y3="-1.95851582"
                        z3="-0.17101951"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.52466113"
                        y3="2.61007416"
                        z3="-0.03043781"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,13,12,16,11,10,7,9,8,15,5,4,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s5s7;s4;s9;s8;s11;s1s6;s12s15;s13s14;s10;s11;s12;s13;s14;s16;s17;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000156324</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H7N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.34511"
                        y3="0.18552"
                        z3="-0.1480"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.88724"
                        y3="0.72328"
                        z3="-0.26428"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.12022"
                        y3="2.20817"
                        z3="-0.25342"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.57845"
                        y3="0.06853"
                        z3="-0.05911"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.94816"
                        y3="-1.79201"
                        z3="0.02477"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.61675"
                        y3="1.00747"
                        z3="-0.2358"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.74182"
                        y3="-1.07053"
                        z3="-0.05669"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.92786"
                        y3="-0.41995"
                        z3="-0.00778"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.68751"
                        y3="-1.06441"
                        z3="-0.09881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.63175"
                        y3="-2.1790"
                        z3="-0.00499"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.29487"
                        y3="1.43131"
                        z3="-0.09888"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.65188"
                        y3="-2.09123"
                        z3="-0.10251"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.99508"
                        y3="0.51051"
                        z3="0.00213"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.35235"
                        y3="2.33297"
                        z3="-0.08824"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.72195"
                        y3="-0.09785"
                        z3="-0.18134"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.93782"
                        y3="-1.47404"
                        z3="-0.15445"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.71043"
                        y3="1.8796"
                        z3="-0.03775"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.35461"
                        y3="-3.23182"
                        z3="0.01172"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.24564"
                        y3="1.72302"
                        z3="-0.1367"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.44526"
                        y3="-3.15853"
                        z3="-0.07114"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.01489"
                        y3="0.12104"
                        z3="0.04083"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.12274"
                        y3="3.40088"
                        z3="-0.11932"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.91047"
                        y3="-1.95852"
                        z3="-0.17102"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.52466"
                        y3="2.61007"
                        z3="-0.03044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <formula concise="C 11 H 7 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</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/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,13,12,16,11,10,7,9,8,15,5,4,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s5s7;s4;s9;s8;s11;s1s6;s12s15;s13s14;s10;s11;s12;s13;s14;s16;s17;/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-27821.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=000156324-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">000156324</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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 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="24">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000173 0.000059 0.009837 0.001690</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">-4.379373e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1102.4836209935</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.345106"
                                 y3="0.18552"
                                 z3="-0.147995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.88724"
                                 y3="0.723277"
                                 z3="-0.26428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.120217"
                                 y3="2.208174"
                                 z3="-0.253418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.578446"
                                 y3="0.068534"
                                 z3="-0.059108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.948163"
                                 y3="-1.792009"
                                 z3="0.024768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.616746"
                                 y3="1.007468"
                                 z3="-0.235798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.741823"
                                 y3="-1.070527"
                                 z3="-0.056692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.927856"
                                 y3="-0.419954"
                                 z3="-0.007776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.687512"
                                 y3="-1.064406"
                                 z3="-0.098806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.63175"
                                 y3="-2.179002"
                                 z3="-0.004991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.294866"
                                 y3="1.431308"
                                 z3="-0.098877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.651883"
                                 y3="-2.091227"
                                 z3="-0.102506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.995081"
                                 y3="0.510514"
                                 z3="0.002133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.352345"
                                 y3="2.332974"
                                 z3="-0.088236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.721945"
                                 y3="-0.097846"
                                 z3="-0.181336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.937822"
                                 y3="-1.474042"
                                 z3="-0.154454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.710429"
                                 y3="1.879598"
                                 z3="-0.03775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.354608"
                                 y3="-3.231824"
                                 z3="0.011719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.245642"
                                 y3="1.723016"
                                 z3="-0.136702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.445256"
                                 y3="-3.158532"
                                 z3="-0.071144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.014888"
                                 y3="0.121044"
                                 z3="0.040831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.122739"
                                 y3="3.400882"
                                 z3="-0.119323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.910468"
                                 y3="-1.958516"
                                 z3="-0.17102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.524661"
                                 y3="2.610074"
                                 z3="-0.030438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,13,12,16,11,10,7,9,8,15,5,4,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s5s7;s4;s9;s8;s11;s1s6;s12s15;s13s14;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.584608 0.000000 2.693188 2.308118 0.000000 2.927242 6.501990 5.166551 0.000000 4.729971 8.234303 7.273520 2.311878 0.000000 2.417366 1.302202 1.299441 5.282314 7.141638 0.000000 2.437471 5.911614 5.069905 1.413295 2.322737 4.831901 0.000000 4.317924 7.902436 6.598984 1.436023 1.372591 6.702339 2.281311 0.000000 1.413211 4.567374 4.080654 2.533712 3.709826 3.590521 1.429968 3.673485 0.000000 3.804351 7.140566 6.472265 2.248819 1.372440 6.144394 1.422449 2.184982 2.574898 0.000000 2.919564 6.224717 4.485573 1.392534 3.624700 4.931766 2.562580 2.470248 3.187226 3.627209 0.000000 2.297772 4.291286 4.545726 3.886062 4.611524 3.671562 2.602644 4.876078 1.408683 3.286253 4.592559 0.000000 5.352173 8.888862 7.319482 2.457483 2.529459 7.631742 3.617574 1.415923 4.941380 3.580346 2.854685 6.218377 0.000000 4.276245 7.418471 5.476477 2.393211 4.169323 6.116272 3.765448 2.813592 4.558841 4.569914 1.389740 5.967210 2.455221 0.000000 1.406092 2.317245 2.341270 4.305344 5.921384 1.423149 3.599907 5.661637 2.253878 4.828765 4.298823 2.263805 6.747014 5.627253 0.000000 2.300203 2.939473 3.688059 4.773396 5.897291 2.573994 3.702995 5.961442 2.287967 4.626045 5.134179 1.427324 7.213052 6.517946 1.393284 0.000000 5.332962 8.678036 6.841944 2.797456 3.750421 7.381553 4.185238 2.429251 5.292709 4.560067 2.457569 6.672783 1.398931 1.432652 6.730998 7.447131 0.000000 4.358005 7.394570 7.048967 3.308698 2.147709 6.538136 2.247530 3.222127 2.979962 1.088816 4.664826 3.217607 4.580096 5.654418 5.145617 4.641375 5.628408 0.000000 2.212352 5.230892 3.402647 2.125958 4.436789 3.929360 2.838394 3.435581 2.939717 4.142993 1.089677 4.260308 3.943061 2.193763 3.481968 4.511756 3.469735 5.079594 0.000000 3.346434 5.191628 5.624967 4.422315 4.602034 4.700855 3.023787 5.160226 2.227174 3.229833 5.345621 1.087574 6.562357 6.676729 3.318113 2.252155 7.208672 2.802049 5.166522 0.000000 6.363123 9.925115 8.403727 3.438296 2.816271 8.681439 4.437165 2.156558 5.825990 4.091202 3.946501 7.025705 1.092333 3.463875 7.743117 8.113448 2.190959 4.963892 5.034237 7.245800 0.000000 4.729199 7.505357 5.378580 3.377044 5.260057 6.219621 4.680208 3.906334 5.276052 5.602611 2.136589 6.664182 3.445960 1.092755 5.976279 7.026763 2.200391 6.678322 2.517743 7.467183 4.375787 0.000000 3.343427 2.855660 4.241768 5.852319 6.863445 2.981196 4.737658 7.011169 3.345459 5.549086 6.212215 2.263518 8.283948 7.592534 2.207892 1.086752 8.533871 5.419938 5.552306 2.743590 9.166866 8.070031 0.000000 6.351885 9.602008 7.658682 3.891071 4.676187 8.300182 5.278009 3.425109 6.377556 5.595072 3.438859 7.762546 2.165564 2.190681 7.737500 8.507881 1.093902 6.646712 4.371289 8.301710 2.537848 2.530318 9.593914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H7N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.273072"
                                 y3="-0.131801"
                                 z3="-0.000275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.818405"
                                 y3="-0.660983"
                                 z3="-0.001769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.055484"
                                 y3="-2.150774"
                                 z3="0.004341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.652108"
                                 y3="-0.021968"
                                 z3="0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.028268"
                                 y3="1.835709"
                                 z3="0.001311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.548326"
                                 y3="-0.948427"
                                 z3="0.000624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.81872"
                                 y3="1.119465"
                                 z3="0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.00364"
                                 y3="0.463339"
                                 z3="0.000557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.611246"
                                 y3="1.116858"
                                 z3="-0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.712504"
                                 y3="2.22604"
                                 z3="0.001283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.364132"
                                 y3="-1.3844"
                                 z3="-0.000849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.572782"
                                 y3="2.146341"
                                 z3="-0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.068405"
                                 y3="-0.469996"
                                 z3="0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.419248"
                                 y3="-2.288893"
                                 z3="-0.001641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.649596"
                                 y3="0.155038"
                                 z3="-0.00098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.861205"
                                 y3="1.532159"
                                 z3="-0.001463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.779339"
                                 y3="-1.838736"
                                 z3="-0.001078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.438562"
                                 y3="3.279831"
                                 z3="0.00145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.313536"
                                 y3="-1.67361"
                                 z3="-0.001068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.362699"
                                 y3="3.213432"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.089863"
                                 y3="-0.082939"
                                 z3="0.000902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.186203"
                                 y3="-3.356508"
                                 z3="-0.002806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.832724"
                                 y3="2.019172"
                                 z3="-0.002174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.591636"
                                 y3="-2.571399"
                                 z3="-0.00167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,13,12,16,11,10,7,9,8,15,5,4,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s5s7;s4;s9;s8;s11;s1s6;s12s15;s13s14;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0281242 0.2820845 0.2213526</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= 6786 NPrTT= 35889 LenC2= 6051 LenP2D= 20578.</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= 184 RedAO= T EigKep= 1.06D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24.</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">-811.802201267934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.906325329215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104124061281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.031946992472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125621663257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.057135677274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.974811315198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.643444995002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.586309317728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.128684138051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.485239143049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.029956799122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098727338929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.165724101276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135767302153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.172531927277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006807826002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.174848885827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002316958550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175205363844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356478017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175211262108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005898264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175214129991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002867884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175216930298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002800307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175216620989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000309309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175216859656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175216914643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175217229992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000315349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175217234913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175217235400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175217235508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175217235503</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">-812.175217236</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.086447810265e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.100196995301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.376893376046e+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=148137104.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122674 IEndB=      122674 NGot=   402653184 MDV=   257681801</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681801 LenY=   257647504</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=  17020 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652756 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=148021777.</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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 2.11D+03 4.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 8.31D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 2.98D+00 1.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 4.03D-03 8.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 1.13D-06 1.00D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 1.75D-10 2.16D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 3.26D-14 2.96D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 377 with 75 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 188.23 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">318.819 6.423 189.674 -0.031 -0.001 56.185</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">810.874 -35.247 502.580 -0.210 -0.091 83.793</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">PT1196.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T13:53:12.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.87434 -18.79304 -18.79156 -14.21106 -14.11209 -14.01732 -10.02561 -10.01925 -9.99682 -9.98339 -9.97718 -9.95928 -9.95853 -9.94929 -9.94613 -9.94534 -9.94351 -1.10482 -1.06351 -0.98010 -0.94451 -0.86457 -0.79789 -0.78251 -0.76878 -0.72102 -0.71659 -0.65978 -0.61492 -0.60420 -0.58863 -0.56578 -0.54050 -0.52101 -0.48733 -0.47848 -0.47790 -0.46736 -0.44799 -0.44714 -0.43925 -0.43761 -0.41834 -0.41152 -0.40944 -0.40095 -0.37420 -0.36968 -0.34882 -0.33556 -0.31991 -0.29521 -0.27667 -0.25817 -0.25271 -0.24727 -0.24526 -0.23355 -0.20623</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.13865 -0.09239 -0.08292 -0.04054 -0.01204 0.01911 0.03753 0.05703 0.06380 0.07526 0.08197 0.08648 0.09628 0.10139 0.10967 0.11894 0.13141 0.13477 0.14638 0.16296 0.17617 0.17831 0.18319 0.20483 0.21324 0.21502 0.23071 0.23612 0.24561 0.24817 0.27219 0.27854 0.27976 0.28798 0.29092 0.30059 0.30680 0.31183 0.31489 0.32504 0.32965 0.33547 0.33689 0.34358 0.34792 0.36110 0.37653 0.39126 0.39677 0.39695 0.40619 0.41720 0.42245 0.43486 0.45872 0.46433 0.47901 0.50464 0.51424 0.53586 0.54318 0.55693 0.56443 0.56720 0.58072 0.58925 0.58982 0.60943 0.62014 0.62243 0.64112 0.65463 0.65579 0.67003 0.71963 0.72524 0.74647 0.76380 0.76624 0.82473 0.82712 0.84523 0.87096 0.88134 0.89620 0.90407 0.91943 0.93569 0.96036 0.96500 0.99492 1.01517 1.03257 1.06495 1.11483 1.14380 1.19340 1.21853 1.25025 1.31611 1.32624 1.35890 1.38189 1.44227 1.51444 1.57672 1.73710 1.74850 22.24622 22.35807 22.39640 22.45238 22.51892 22.53007 22.57030 22.62382 22.65647 22.69657 22.70244 31.33958 31.44544 31.54067 41.45736 41.48919 41.55311</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N N N C C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.270082 -0.225815 -0.225643 -0.279891 -0.060886 0.049003 0.372147 0.190011 0.247157 -0.434118 -0.203178 -0.333422 -0.299294 -0.221615 0.285034 -0.313489 -0.177533 0.263151 0.321873 0.266967 0.264453 0.243060 0.293182 0.248929</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.270082 -0.225815 -0.225643 -0.279891 -0.060886 0.049003 0.372147 0.190011 0.247157 -0.170967 0.118695 -0.066455 -0.034841 0.021445 0.285034 -0.020307 0.071395</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.57809850e+00 6.96669413e-01 -2.44682685e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.18819105e+02 6.42269698e+00 1.89673543e+02 -3.13338730e-02 -5.21221394e-04 5.61845249e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.2057 0.0001 0.0003 0.0004 3.4999 4.5199 41.3333 61.6764 68.9847</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">41.3287 61.6764 68.9819 97.7738 148.4056 193.5685 216.6699 231.5637 296.6602 319.1671 348.4397 428.8188 454.6499 488.7387 538.9929 554.0674 574.2799 584.6419 625.5427 634.2808 661.8233 673.7126 728.5851 748.0799 763.8220 769.2091 796.2992 857.9763 863.8993 869.1959 871.9468 901.0403 917.2809 957.0662 971.2557 985.3596 1017.4337 1022.9948 1101.0610 1118.7888 1128.1316 1155.2470 1182.0036 1198.9999 1253.1336 1267.4487 1281.2679 1319.3819 1323.7742 1328.7772 1341.0835 1384.8789 1434.8362 1438.7223 1500.3619 1517.9974 1527.0595 1611.5090 1635.9994 3160.8161 3182.1740 3194.0478 3216.2443 3218.9668 3232.8192 3257.5961</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">6.0125 8.7950 8.3286 6.0598 7.3169 8.1258 4.3188 5.8610 9.5169 5.9347 6.7940 2.9690 8.0585 6.7167 7.9929 5.8143 3.7393 6.5328 4.1576 7.0042 5.2844 5.3888 12.8023 3.7827 5.4044 1.4620 1.3609 1.3865 7.4718 1.4175 7.0577 1.3624 7.6202 1.3429 5.0096 1.2966 2.1027 1.4279 3.3637 1.8886 5.2321 1.7340 1.6995 1.7306 2.6495 4.6741 2.8017 4.1345 1.7674 6.8844 4.4083 4.0638 3.4810 3.1631 4.2160 6.9729 5.7211 8.9065 6.7509 1.0887 1.0918 1.0976 1.0986 1.0977 1.0955 1.1034</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0061 0.0197 0.0234 0.0341 0.0949 0.1794 0.1195 0.1852 0.4935 0.3562 0.4860 0.3217 0.9814 0.9453 1.3681 1.0517 0.7266 1.3156 0.9585 1.6603 1.3637 1.4411 4.0041 1.2472 1.8577 0.5097 0.5084 0.6014 3.2855 0.6310 3.1615 0.6517 3.7776 0.7247 2.7843 0.7417 1.2824 0.8804 2.4027 1.3928 3.9233 1.3635 1.3989 1.4659 2.4514 4.4240 2.7099 4.2405 1.8248 7.1618 4.6712 4.5921 4.2224 3.8576 5.5916 9.4668 7.8603 13.6278 10.6459 6.4084 6.5138 6.5973 6.6959 6.7011 6.7457 6.8991</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">7.2358 0.3366 4.8623 0.8546 0.0083 0.1611 0.9752 0.0483 1.9537 0.1829 3.2515 14.7691 5.3024 6.2862 1.9521 0.3414 0.9236 0.8671 0.0221 0.3552 2.8460 8.7994 8.0526 12.0396 2.9652 84.7638 69.5833 21.2178 7.7485 8.8705 8.9258 3.3725 4.8029 3.7547 12.9915 0.0428 6.5768 26.2816 9.2034 32.5580 260.3093 45.2770 10.6885 1.5791 475.5328 116.2004 104.9195 120.4314 25.7292 49.1698 56.7243 12.9722 30.2238 17.0318 56.6873 257.5429 11.1933 325.0020 19.6711 4.1932 2.5345 2.8878 6.7331 1.4904 0.3270 6.2289</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                  </list>
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                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.849</scalar>
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                        <array dataType="xsd:double" id="a1.42" size="3">-0.000011020 0.000025435 -0.000000880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000016485 0.000006067 0.000010722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000005977 0.000020735 0.000018367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000028222 -0.000006685 -0.000013444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000009315 0.000014135 -0.000013688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000004968 -0.000019953 -0.000005926</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.88724"
                        y3="0.723277"
                        z3="-0.26428"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.120217"
                        y3="2.208174"
                        z3="-0.253418"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.578446"
                        y3="0.068534"
                        z3="-0.059108"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.948163"
                        y3="-1.792009"
                        z3="0.024768"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.616746"
                        y3="1.007468"
                        z3="-0.235798"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.741823"
                        y3="-1.070527"
                        z3="-0.056692"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.927856"
                        y3="-0.419954"
                        z3="-0.007776"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.687512"
                        y3="-1.064406"
                        z3="-0.098806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.63175"
                        y3="-2.179002"
                        z3="-0.004991"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.294866"
                        y3="1.431308"
                        z3="-0.098877"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.651883"
                        y3="-2.091227"
                        z3="-0.102506"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.995081"
                        y3="0.510514"
                        z3="0.002133"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.352345"
                        y3="2.332974"
                        z3="-0.088236"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.721945"
                        y3="-0.097846"
                        z3="-0.181336"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.937822"
                        y3="-1.474042"
                        z3="-0.154454"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.710429"
                        y3="1.879598"
                        z3="-0.03775"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.354608"
                        y3="-3.231824"
                        z3="0.011719"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.245642"
                        y3="1.723016"
                        z3="-0.136702"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.445256"
                        y3="-3.158532"
                        z3="-0.071144"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.014888"
                        y3="0.121044"
                        z3="0.040831"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.122739"
                        y3="3.400882"
                        z3="-0.119323"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.910468"
                        y3="-1.958516"
                        z3="-0.17102"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.524661"
                        y3="2.610074"
                        z3="-0.030438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,13,12,16,11,10,7,9,8,15,5,4,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s5s7;s4;s9;s8;s11;s1s6;s12s15;s13s14;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
