<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000093203</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-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">#popt=(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="-1.6441"
                        y3="-1.5365"
                        z3="-0.2984"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.0162"
                        y3="-0.0351"
                        z3="0.0378"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.5161"
                        y3="-1.4210"
                        z3="0.1942"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.5431"
                        y3="-0.0740"
                        z3="-0.1114"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7345"
                        y3="1.0424"
                        z3="0.6344"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0488"
                        y3="2.0991"
                        z3="-0.4071"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3841"
                        y3="-0.0749"
                        z3="-0.0495"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.6746"
                        y3="0.6873"
                        z3="1.0725"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.1623"
                        y3="1.4934"
                        z3="1.4542"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.1326"
                        y3="2.5206"
                        z3="-0.8341"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.6379"
                        y3="1.6780"
                        z3="-1.2288"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.6223"
                        y3="2.9169"
                        z3="0.0403"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <formula concise="C 3 H 5 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">94.05160000000001</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/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:3.2,4.1,5.2,7.1/rA:12O1NN2N1CCC2HHHHH/rB:;s1s2;;s2;s5;s2s4;s5;s5;s6;s6;s6;/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-12096.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=000093203.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000093203</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">16 14 14 14 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 2 2 2 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 2 2 2 4 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">3 3 5 7 7 6 8 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.2363 1.4928 1.4424 1.3713 1.1607 1.5166 1.0963 1.0968 1.0952 1.0952 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="16">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">3 3 5 1 2 2 2 6 6 8 5 5 5 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">5 7 7 2 6 8 9 8 9 9 10 11 12 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="16">117.6846 109.5983 124.5548 111.7361 110.1393 111.693 110.171 108.8086 109.5676 106.3726 111.256 111.0261 110.3949 107.7842 108.0693 108.1877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.5734</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.7302</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">5 7 3 3 3 7 7 7 2 2 2 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="17">1 1 6 8 9 6 8 9 10 11 12 10 11 12 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="17">59.9154 -150.0049 -125.6821 -4.6537 113.3368 89.1068 -149.8648 -31.8744 -60.2651 59.7767 179.7552 176.9955 -62.9627 57.0158 61.0766 -178.8816 -58.9031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1378 NPrTT= 7183 LenC2= 1343 LenP2D= 5209.</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= 80 RedAO= T EigKep= 5.48D-03 NBF= 80</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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 9 out of a maximum of 56</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="30">0.00529 0.01005 0.01120 0.02855 0.04518 0.05002 0.05404 0.05597 0.05843 0.08292 0.09542 0.10525 0.13219 0.15927 0.16016 0.16109 0.21757 0.23408 0.24302 0.29548 0.32301 0.34115 0.34130 0.34223 0.34343 0.35232 0.36467 0.49660 0.83752 1.15242</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.64411895D-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">0.00051166 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000131 0.00000129</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="46">2.37637 2.80010 2.81554 2.55586 2.26650 2.91150 2.08899 2.08688 2.08633 2.08454 2.08676 2.14010 2.01386 2.12858 1.96813 1.96191 1.83605 1.88486 1.93817 1.94335 1.89499 1.94526 1.93927 1.90633 1.89602 1.88597 1.88941 3.14421 3.14043 -0.02304 -3.12681 -1.90151 0.20984 2.23101 1.19981 -2.97203 -0.95086 -1.05534 1.06202 -3.13797 -3.10700 -0.98963 1.09355 1.06221 -3.10361 -1.02042</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="46">0.00000 -0.00003 0.00019 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00018 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="46">0.00007 -0.00010 0.00017 0.00005 0.00008 0.00002 0.00008 0.00001 0.00003 0.00002 0.00003 0.00019 -0.00008 -0.00007 -0.00005 0.00011 0.00016 0.00008 -0.00009 -0.00018 -0.00006 0.00001 -0.00005 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00115 0.00007 -0.00063 -0.00058 -0.00053 0.00054 0.00059 0.00064 0.00022 0.00022 0.00020 0.00001 0.00001 -0.00001 0.00027 0.00026 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="46">0.00005 -0.00012 0.00045 0.00006 0.00000 -0.00001 -0.00009 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00057 -0.00022 -0.00035 -0.00019 0.00030 0.00035 0.00007 -0.00004 -0.00008 0.00015 -0.00005 -0.00001 0.00003 -0.00045 -0.00014 -0.00002 0.00055 0.00045 0.00047 0.00029 -0.00016 -0.00014 -0.00032 -0.00117 -0.00132 -0.00123 -0.00079 -0.00094 -0.00085 -0.00132 -0.00147 -0.00138</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="46">0.00012 -0.00021 0.00062 0.00012 0.00007 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00020 -0.00012 -0.00006 -0.00062 -0.00011 -0.00019 -0.00012 0.00020 0.00017 0.00001 -0.00003 -0.00013 0.00016 -0.00004 0.00000 0.00004 -0.00044 -0.00018 0.00114 0.00062 -0.00017 -0.00010 -0.00024 0.00038 0.00045 0.00032 -0.00095 -0.00110 -0.00103 -0.00078 -0.00093 -0.00086 -0.00105 -0.00121 -0.00113</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="46">2.37649 2.79988 2.81616 2.55598 2.26657 2.91150 2.08898 2.08687 2.08634 2.08453 2.08680 2.14030 2.01374 2.12853 1.96751 1.96180 1.83587 1.88474 1.93838 1.94353 1.89500 1.94523 1.93915 1.90648 1.89598 1.88597 1.88946 3.14377 3.14025 -0.02190 -3.12620 -1.90168 0.20973 2.23077 1.20019 -2.97158 -0.95054 -1.05629 1.06092 -3.13900 -3.10777 -0.99057 1.09270 1.06116 -3.10482 -1.02155</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">0.000187 0.000042 0.001444 0.000512</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">-2.135443e-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="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 2 2 2 4 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">3 3 5 7 7 6 8 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.2575 1.4817 1.4899 1.3525 1.1994 1.5407 1.1054 1.1043 1.104 1.1031 1.1043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">3 3 5 1 2 2 2 6 6 8 5 5 5 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">5 7 7 2 6 8 9 8 9 9 10 11 12 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="16">122.6188 115.3855 121.9589 112.7653 112.4092 105.1981 107.9943 111.0492 111.3459 108.5748 111.4552 111.1122 109.2244 108.6339 108.0581 108.2553</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.15</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">5 7 3 3 3 7 7 7 2 2 2 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="16">1 1 6 8 9 6 8 9 10 11 12 10 11 12 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="16">-1.3201 -179.1532 -108.9484 12.0229 127.8273 68.7441 -170.2846 -54.4801 -60.4666 60.8494 -179.7926 -178.0179 -56.7019 62.6561 60.8603 -177.8237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.6441"
                                 y3="-1.5365"
                                 z3="-0.2984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.0162"
                                 y3="-0.0351"
                                 z3="0.0378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.5161"
                                 y3="-1.4210"
                                 z3="0.1942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.5431"
                                 y3="-0.0740"
                                 z3="-0.1114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7345"
                                 y3="1.0424"
                                 z3="0.6344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0488"
                                 y3="2.0991"
                                 z3="-0.4071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.3841"
                                 y3="-0.0749"
                                 z3="-0.0495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.6746"
                                 y3="0.6873"
                                 z3="1.0725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.1623"
                                 y3="1.4934"
                                 z3="1.4542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.1326"
                                 y3="2.5206"
                                 z3="-0.8341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.6379"
                                 y3="1.6780"
                                 z3="-1.2288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.6223"
                                 y3="2.9169"
                                 z3="0.0403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 5 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">94.05160000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:3.2,4.1,5.2,7.1/rA:12O1NN2N1CCC2HHHHH/rB:;s1s2;;s2;s5;s2s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.263588 0.000000 1.236276 1.492824 0.000000 4.439203 2.531600 3.356561 0.000000 2.889327 1.442390 2.511934 3.541924 0.000000 3.685619 2.426308 3.610600 4.208509 1.516615 0.000000 3.371679 1.371261 2.341396 1.160652 2.490892 3.282249 0.000000 2.612582 2.109803 2.560949 4.446368 1.096274 2.138696 3.345965 0.000000 3.801004 2.091498 3.194762 3.496718 1.096762 2.148765 2.666839 1.755717 0.000000 4.362530 2.704432 4.091538 3.796527 2.168836 1.095177 3.106863 3.061679 2.508453 0.000000 3.346445 2.697227 3.589870 4.668924 2.166018 1.095242 3.687261 2.505756 3.067566 1.769658 0.000000 4.466314 3.376239 4.479368 5.130210 2.157520 1.094471 4.242331 2.457496 2.481343 1.772240 1.773621 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0253885 2.4966151 1.4843383</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="21">-9.97467 -9.90843 -1.12424 -0.93485 -0.86550 -0.74109 -0.65865 -0.62174 -0.52345 -0.50035 -0.45628 -0.43708 -0.40462 -0.39381 -0.36322 -0.35513 -0.33832 -0.33402 -0.32217 -0.25992 -0.23455</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="54">-0.16517 -0.04512 0.00244 0.03177 0.06622 0.08171 0.09577 0.13545 0.15198 0.15423 0.16416 0.18102 0.18698 0.22232 0.23580 0.24651 0.26778 0.29127 0.31581 0.33114 0.37078 0.39795 0.41764 0.44005 0.46583 0.50333 0.54960 0.55711 0.59464 0.62557 0.64673 0.68506 0.70412 0.75433 0.80323 0.87174 0.90045 0.93856 1.02285 1.03264 1.05710 1.07714 1.14165 1.24342 1.29111 1.35633 1.53470 22.40240 22.48550 22.60650 31.24716 31.40534 31.47172 41.39782</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="80">O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="80">-18.85446 -14.16657 -14.10310 -14.03413 -9.98964 -9.97467 -9.90843 -1.12424 -0.93485 -0.86550 -0.74109 -0.65865 -0.62174 -0.52345 -0.50035 -0.45628 -0.43708 -0.40462 -0.39381 -0.36322 -0.35513 -0.33832 -0.33402 -0.32217 -0.25992 -0.23455 -0.16517 -0.04512 0.00244 0.03177 0.06622 0.08171 0.09577 0.13545 0.15198 0.15423 0.16416 0.18102 0.18698 0.22232 0.23580 0.24651 0.26778 0.29127 0.31581 0.33114 0.37078 0.39795 0.41764 0.44005 0.46583 0.50333 0.54960 0.55711 0.59464 0.62557 0.64673 0.68506 0.70412 0.75433 0.80323 0.87174 0.90045 0.93856 1.02285 1.03264 1.05710 1.07714 1.14165 1.24342 1.29111 1.35633 1.53470 22.40240 22.48550 22.60650 31.24716 31.40534 31.47172 41.39782</array>
                     <matrix cols="80"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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0.08528 0.17394 -0.05475 0.00399 -0.01526 -0.00691 -0.04034 0.07868 0.03138 -0.01600 -0.00915 0.19484 0.02467 -0.23294 -0.63204 1.04357 1.70222 0.79984 0.57038 0.04081 -0.19339 -0.45992 0.07147 0.14548 0.46945 0.37009 -0.63164 0.27610 0.38086 -0.23995 -0.27292 -0.22336 -0.25309 -0.46672 -0.57747 0.14530 -0.25092 0.39884 0.20820 0.24913 0.54357 -1.11152 0.13855 0.60596 -0.40455 -0.71383 -0.77360 -0.17798 -1.00243 2.29069 0.02850 0.12439 -0.04200 -0.12327 -0.08531 -0.07114 -0.06621 -0.13151 -0.00617 -0.00714 -0.00428 -0.00980</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="80">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="80">1.13274 0.85885 0.99918 0.91069 1.00430 1.33247 0.96270 0.19169 0.43859 0.31010 1.15938 0.83081 0.84974 0.68157 0.93662 0.93823 1.15548 0.09392 0.05754 0.39686 1.16073 0.82929 0.98803 0.88461 0.91932 0.91327 0.78819 0.04649 0.17563 0.19385 1.16041 0.82960 0.95328 0.73363 1.06353 0.78332 0.87902 0.16073 0.19614 0.22956 1.17424 0.81432 0.73799 0.61210 0.92432 0.83378 0.91146 0.16529 0.07693 0.12679 1.17420 0.81437 0.72820 0.66423 0.93486 0.90007 0.89838 0.21617 0.15137 0.15915 1.17440 0.81430 0.77659 0.19224 0.91387 0.84942 0.83391 0.10368 0.20784 0.18371 0.51157 0.24094 0.51436 0.23417 0.51280 0.25362 0.51131 0.24640 0.51244 0.26413</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7772 2.7420 1.1469</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0678</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.1551 -40.7584 -39.0330</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6693 -1.1411 0.9864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.5063 2.8905 4.6159 -2.6693 -1.1411 0.9864</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.8108 -6.3333 0.4619 4.2491 1.2127 4.0470 0.7280 -4.5496 -0.0444 0.5336</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-599.1858 -435.7653 -79.4338 8.5251 -0.9722 6.7440 7.5896 0.7095 5.6229 -157.5221 -93.7255 -83.0881 -0.4144 -3.7342 6.2810</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="-1.760201"
                                 y3="-1.52456"
                                 z3="0.137505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.042999"
                                 y3="-0.122559"
                                 z3="0.18059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.526066"
                                 y3="-1.462474"
                                 z3="-0.095761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.539247"
                                 y3="0.122246"
                                 z3="-0.289436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.787187"
                                 y3="1.020592"
                                 z3="0.653723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.969054"
                                 y3="2.101961"
                                 z3="-0.428549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.365666"
                                 y3="0.008524"
                                 z3="-0.069687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.758481"
                                 y3="0.575498"
                                 z3="0.937441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.311971"
                                 y3="1.435128"
                                 z3="1.560297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.000647"
                                 y3="2.526391"
                                 z3="-0.742304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.478847"
                                 y3="1.692962"
                                 z3="-1.317166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.586552"
                                 y3="2.92249"
                                 z3="-0.022552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 5 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">94.05160000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:3.2,4.1,5.2,7.1/rA:12O1NN2N1CCC2HHHHH/rB:;s1s2;;s2;s5;s2s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.284512 0.000000 1.257520 1.481748 0.000000 4.623797 2.551883 3.456152 0.000000 2.773272 1.489919 2.606824 3.572357 0.000000 3.754729 2.518688 3.607241 4.030731 1.540697 0.000000 3.487738 1.352505 2.396490 1.199381 2.486439 3.156291 0.000000 2.247253 2.074954 2.596090 4.492340 1.105448 2.195270 3.331074 0.000000 3.589075 2.110920 3.344318 3.643434 1.104330 2.198165 2.739802 1.794241 0.000000 4.503871 2.805434 4.075106 3.525548 2.199319 1.104039 2.941996 3.118021 2.567207 0.000000 3.542271 2.802749 3.515167 4.434913 2.194284 1.103091 3.533382 2.531832 3.115746 1.792756 0.000000 4.453317 3.459628 4.511973 4.993477 2.171071 1.104267 4.148375 2.541558 2.518375 1.787216 1.788677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1313617 2.3785479 1.4570110</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= 79 79 79 79 80 MxSgAt= 12 MxSgA2= 12.</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1378 NPrTT= 7183 LenC2= 1344 LenP2D= 5197.</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= 80 RedAO= T EigKep= 5.70D-03 NBF= 80</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12.</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">-355.998496333259</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-355.909928014133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088568319126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-355.691912445246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.218015568887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-355.690108344710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001804100536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.137449892400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.447341547690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-355.712093280348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.425356612052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.162525240364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.450431960016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.201875572450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039350332085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213678949671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011803377222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213968112134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289162462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213992798042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024685909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213993045062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213974624106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018420956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213974485554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213974654360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213974655424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213974660795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213974662609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213974662627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213974662631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.213974662627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-356.213974663</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.550491339151e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.384855329697e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.972536828641e+02</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=6191868.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38734 IEndB=       38734 NGot=   939524096 MDV=   934234943</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   934234943 LenY=   934228102</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=   3240 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">-1.09264542e+00 1.07880384e+00 4.51221336e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="12">8 7 7 7 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026617302 -0.000330173 0.006875270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032764364 -0.026749594 0.005961461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017773278 -0.019389115 -0.015507520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.084184925 -0.001821381 -0.008002509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008131307 0.030104102 -0.002333643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004355713 0.009629090 -0.004836470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.096789776 0.012156113 0.016716980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002449541 -0.010322087 -0.000826601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005197042 0.000468658 0.005158367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004915857 0.002740828 -0.002016414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003124505 -0.002443071 -0.003301589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003367323 0.005956631 0.002112667</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.096789776</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024639811</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">-356.243193332892</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243207893645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014560753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243202677731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005215914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243208696652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006018921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243208916781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209028674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209036066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209037878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209037920</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">-356.243209037923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-356.243209038</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">3.546659479312e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.379555030903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.948462720552e+02</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=6191868.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38734 IEndB=       38734 NGot=   939524096 MDV=   934234943</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   934234943 LenY=   934228102</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=   3240 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="80">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="80">O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="80">-18.842053 -14.163588 -14.116704 -14.042262 -9.997228 -9.977560 -9.921110 -1.102612 -0.932549 -0.851167 -0.738175 -0.668664 -0.624623 -0.513178 -0.494135 -0.455826 -0.428263 -0.400064 -0.383907 -0.367432 -0.356077 -0.341863 -0.330845 -0.326671 -0.260829 -0.241396 -0.149809 -0.058913 0.003762 0.019330 0.058345 0.078854 0.106474 0.126938 0.140604 0.143290 0.158980 0.172766 0.175992 0.227102 0.231572 0.239667 0.269418 0.292423 0.308793 0.327717 0.357701 0.381971 0.407504 0.446316 0.450555 0.501111 0.539023 0.558435 0.592183 0.624949 0.660378 0.672583 0.682213 0.775139 0.805299 0.871716 0.894629 0.941106 1.008440 1.045252 1.057296 1.087315 1.124178 1.213052 1.274547 1.343684 1.550262 22.382318 22.482879 22.585839 31.249058 31.385095 31.458136 41.409689</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="80">29.116253 22.049304 22.045663 22.048568 15.951180 15.958836 15.957202 2.576373 2.130584 2.267628 1.590442 2.274860 1.486973 1.915028 1.740897 1.497056 1.296160 1.629013 1.895127 1.250860 1.395982 1.208262 1.741054 1.829149 1.954461 2.526056 2.519305 2.087985 1.986287 2.589110 1.640386 1.071136 1.687219 1.505555 1.435600 1.156310 1.606095 2.018110 1.616528 1.341268 1.162965 1.399463 1.657115 1.191233 2.128162 1.609814 2.381364 2.459569 1.846151 1.355631 1.931995 2.281178 2.424274 2.163119 2.432879 2.167998 2.229603 2.417864 2.413763 2.356975 3.809351 3.002627 3.388049 2.945688 2.621075 2.646291 2.559013 2.705940 3.466101 2.945182 3.885907 3.736351 4.863461 57.411929 57.409486 57.380224 80.077937 80.070784 80.061267 105.849005</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.546659479312D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT304.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T13:11:02.000+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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N N N C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.141301 -0.100147 0.100593 0.010787 -0.377220 -0.641014 -0.049957 0.247485 0.251470 0.233577 0.242292 0.223435</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="21">-9.97756 -9.92111 -1.10261 -0.93255 -0.85117 -0.73817 -0.66866 -0.62462 -0.51318 -0.49414 -0.45583 -0.42826 -0.40006 -0.38391 -0.36743 -0.35608 -0.34186 -0.33084 -0.32667 -0.26083 -0.24140</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="54">-0.14981 -0.05891 0.00376 0.01933 0.05835 0.07885 0.10647 0.12694 0.14060 0.14329 0.15898 0.17277 0.17599 0.22710 0.23157 0.23967 0.26942 0.29242 0.30879 0.32772 0.35770 0.38197 0.40750 0.44632 0.45056 0.50111 0.53902 0.55843 0.59218 0.62495 0.66038 0.67258 0.68221 0.77514 0.80530 0.87172 0.89463 0.94111 1.00844 1.04525 1.05730 1.08732 1.12418 1.21305 1.27455 1.34368 1.55026 22.38232 22.48288 22.58584 31.24906 31.38509 31.45814 41.40969</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="80">O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="80">-18.84205 -14.16359 -14.11670 -14.04226 -9.99723 -9.97756 -9.92111 -1.10261 -0.93255 -0.85117 -0.73817 -0.66866 -0.62462 -0.51318 -0.49414 -0.45583 -0.42826 -0.40006 -0.38391 -0.36743 -0.35608 -0.34186 -0.33084 -0.32667 -0.26083 -0.24140 -0.14981 -0.05891 0.00376 0.01933 0.05835 0.07885 0.10647 0.12694 0.14060 0.14329 0.15898 0.17277 0.17599 0.22710 0.23157 0.23967 0.26942 0.29242 0.30879 0.32772 0.35770 0.38197 0.40750 0.44632 0.45056 0.50111 0.53902 0.55843 0.59218 0.62495 0.66038 0.67258 0.68221 0.77514 0.80530 0.87172 0.89463 0.94111 1.00844 1.04525 1.05730 1.08732 1.12418 1.21305 1.27455 1.34368 1.55026 22.38232 22.48288 22.58584 31.24906 31.38509 31.45814 41.40969</array>
                        <matrix cols="80"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="80">0.58052 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10080 0.04263 -0.01614 -0.02764 -0.06362 -0.00244 0.04595 0.04317 -0.00274 -0.02080 -0.01207 0.01331 -0.00568 -0.00244 0.00416 -0.00186 0.00108 -0.00039 0.00519 0.00006 0.00669 0.00076 0.00057 -0.00903 0.00292 -0.01448 -0.00199 -0.01648 -0.01128 0.02111 -0.04668 -0.03145 0.01128 0.00109 -0.00174 -0.00089 0.01086 -0.00575 0.00324 0.01423 0.00556 -0.00774 -0.00109 -0.00168 -0.00403 0.02177 0.01066 0.00699 0.01247 -0.00015 -0.00854 0.00865 0.00563 -0.00137 -0.00310 -0.00099 -0.00019 0.00752 0.01296 -0.00407 0.00597 0.02105 0.02224 0.02192 -0.00647 0.14390 -0.00200 0.00033 0.00117 -0.01386 0.00154 0.00358 -1.73053 0.45935 0.00006 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.13397 0.05682 -0.02149 -0.03686 -0.08522 -0.00339 0.06139 0.05766 -0.00370 -0.02789 -0.01609 0.01763 -0.00758 -0.00340 0.00571 -0.00235 0.00157 -0.00056 0.00748 0.00010 0.00898 0.00109 0.00050 -0.01264 0.00365 -0.01965 -0.00244 -0.02256 -0.01510 0.02810 -0.06319 -0.04193 0.01556 0.00136 -0.00228 -0.00115 0.01514 -0.00819 0.00486 0.02016 0.00768 -0.01194 -0.00272 -0.00252 -0.00374 0.02868 0.01466 0.01221 0.01863 -0.00027 -0.01245 0.01251 0.00857 -0.00132 -0.00475 -0.00244 -0.00147 0.01264 0.02087 -0.00687 0.01021 0.03489 0.03711 0.03582 -0.01033 0.24064 0.00038 -0.00006 -0.00026 0.00963 -0.00105 -0.00249 1.88426 0.00854 -0.00025 0.00007 0.00013 -0.00031 -0.00010 0.00007 0.39021 -0.16679 0.06252 0.10778 0.25498 0.01221 -0.18063 -0.16839 0.01189 0.08390 0.04656 -0.04918 0.02243 0.01248 -0.01979 0.00489 -0.00717 0.00225 -0.03261 -0.00067 -0.02319 -0.00500 0.00470 0.04917 -0.00369 0.05902 0.00366 0.07253 0.04057 -0.07223 0.18543 0.10725 -0.05359 -0.00147 0.00477 0.00236 -0.05511 0.03383 -0.02729 -0.08316 -0.02421 0.06850 0.03779 0.01464 -0.04478 -0.05570 -0.04605 -0.10299 -0.09138 0.00129 0.06217 -0.05661 -0.05417 -0.01466 0.01784 0.04382 0.04195 -0.09659 -0.13837 0.05798 -0.09630 -0.24988 -0.31419 -0.27094 0.07920 -2.08997 0.01378 -0.00316 -0.00609 0.01625 -0.00556 -0.00755 -0.44604 -0.00694 0.00157 -0.00049 -0.00036 0.00131 0.00010 -0.00011 0.28005 -0.14608 0.06033 0.11713 0.27760 0.01275 -0.21682 -0.21996 0.00855 0.09659 0.05653 -0.05372 0.02163 0.01259 -0.01756 -0.00569 0.00629 0.00128 -0.00418 0.00185 -0.14030 0.00874 -0.06098 0.02544 -0.09625 0.22460 0.05301 0.22105 0.23721 -0.42312 0.85445 0.71772 -0.11369 -0.02608 0.04405 0.03512 -0.11368 0.05651 0.06509 -0.01935 -0.18307 0.08387 -0.11584 -0.06165 0.91060 -0.78901 -0.24098 0.08876 -0.31287 0.07234 -0.22605 0.03427 0.21307 0.45097 0.28195 -0.61319 -0.49976 0.20617 -0.15847 -0.13542 0.37599 -0.15924 0.76935 0.24175 -0.13538 4.11173 -0.05303 0.01467 0.01127 -0.11167 0.03776 0.01906 0.52512 0.00170 -0.00037 -0.00006 -0.00001 0.00004 -0.00007 0.00000 0.20646 -0.06232 0.01661 -0.00788 -0.05132 0.01145 0.24964 0.26515 0.04408 -0.19752 -0.08828 0.25943 -0.06129 -0.01170 -0.00916 -0.12173 -0.02097 -0.05819 -0.12763 -0.09348 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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="80">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="80">1.13274 0.85887 0.99602 0.92116 0.96541 1.31612 1.01548 0.18132 0.44347 0.35920 1.15943 0.83080 0.85196 0.67864 0.94510 0.95010 1.11934 0.10595 0.10068 0.37878 1.16077 0.82927 0.99000 0.87039 0.93483 0.88575 0.78834 0.02495 0.17903 0.21822 1.16051 0.82955 0.95949 0.76354 1.02682 0.78744 0.86945 0.17195 0.21236 0.23863 1.17432 0.81431 0.73689 0.63475 0.91017 0.81047 0.91208 0.16056 0.06233 0.13130 1.17423 0.81443 0.72720 0.68113 0.93591 0.88729 0.89122 0.21583 0.15449 0.15633 1.17442 0.81436 0.78209 0.19327 0.90546 0.84097 0.82557 0.08803 0.21087 0.18400 0.50464 0.23789 0.50997 0.24014 0.50852 0.25225 0.50816 0.25590 0.50714 0.25921</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N N N C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.189802 -0.120787 0.118440 -0.019747 -0.347191 -0.638051 -0.019039 0.257470 0.249888 0.239231 0.235937 0.233651</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">-9.99909970e-01 1.14771946e+00 4.12672186e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5415 2.9172 1.0489</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0087</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.7124 -40.8311 -39.0823</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3083 1.2065 0.4489</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.8371 3.0442 4.7929 -4.3083 1.2065 0.4489</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.1304 -5.9058 -0.2009 4.5133 -0.5425 3.0417 0.5684 -5.3357 1.2101 -0.5251</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-606.3494 -432.8914 -81.0567 -20.0432 29.0638 -13.7793 8.6890 20.2355 11.2000 -160.7532 -97.4366 -84.0147 5.2893 4.9149 0.4685</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">-356.243209</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.745E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.989E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.8266987,2.2632655,3.5634333,-3.2031047,0.8969993,0.3337435</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C3H5N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.99991 1.1477195 0.4126722</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="-1.76020089"
                        y3="-1.52456043"
                        z3="0.13750518">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002868 0.000080155 0.000001000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006788 -0.000098708 -0.000050316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000088193 -0.000083005 -0.000001022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024250 0.000007805 0.000018597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000134707 0.000158332 0.000061986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006166 -0.000010210 0.000006828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000055487 -0.000036415 -0.000038295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016718 0.000003124 0.000020101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002056 -0.000017005 -0.000007823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004177 0.000000116 0.000004677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017149 -0.000012439 0.000003600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008866 0.000008249 -0.000019334</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.04299901"
                        y3="-0.12255859"
                        z3="0.18058964"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.5260657"
                        y3="-1.462474"
                        z3="-0.09576136"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.53924655"
                        y3="0.12224617"
                        z3="-0.28943606"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78718673"
                        y3="1.02059218"
                        z3="0.65372316"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9690537"
                        y3="2.1019612"
                        z3="-0.42854882"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.36566582"
                        y3="0.00852407"
                        z3="-0.06968723"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.75848052"
                        y3="0.57549807"
                        z3="0.93744083"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.31197139"
                        y3="1.43512813"
                        z3="1.56029669"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.00064707"
                        y3="2.52639094"
                        z3="-0.74230377"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.4788472"
                        y3="1.69296219"
                        z3="-1.31716639"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.58655234"
                        y3="2.92249007"
                        z3="-0.02255187"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">94.05160000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:3.2,4.1,5.2,7.1/rA:12O1NN2N1CCC2HHHHH/rB:;s1s2;;s2;s5;s2s4;s5;s5;s6;s6;s6;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000093203</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-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">30</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C3H5N3O)]</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">#pfreq=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="-1.7602"
                        y3="-1.52456"
                        z3="0.13751"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.0430"
                        y3="-0.12256"
                        z3="0.18059"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.52607"
                        y3="-1.46247"
                        z3="-0.09576"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.53925"
                        y3="0.12225"
                        z3="-0.28944"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78719"
                        y3="1.02059"
                        z3="0.65372"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.96905"
                        y3="2.10196"
                        z3="-0.42855"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.36567"
                        y3="0.00852"
                        z3="-0.06969"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.75848"
                        y3="0.5755"
                        z3="0.93744"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.31197"
                        y3="1.43513"
                        z3="1.5603"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.00065"
                        y3="2.52639"
                        z3="-0.7423"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.47885"
                        y3="1.69296"
                        z3="-1.31717"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.58655"
                        y3="2.92249"
                        z3="-0.02255"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="C 3 H 5 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">94.05160000000001</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/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:3.2,4.1,5.2,7.1/rA:12O1NN2N1CCC2HHHHH/rB:;s1s2;;s2;s5;s2s4;s5;s5;s6;s6;s6;/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-13080.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=000093203-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">000093203</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">16 14 14 14 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 2 2 2 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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">0.000148 0.000049 0.007158 0.003414</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">-3.834785e-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">273.7995969472</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">26</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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="-1.760201"
                                 y3="-1.52456"
                                 z3="0.137505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.042999"
                                 y3="-0.122559"
                                 z3="0.18059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.526066"
                                 y3="-1.462474"
                                 z3="-0.095761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.539247"
                                 y3="0.122246"
                                 z3="-0.289436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.787187"
                                 y3="1.020592"
                                 z3="0.653723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.969054"
                                 y3="2.101961"
                                 z3="-0.428549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.365666"
                                 y3="0.008524"
                                 z3="-0.069687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.758481"
                                 y3="0.575498"
                                 z3="0.937441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.311971"
                                 y3="1.435128"
                                 z3="1.560297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.000647"
                                 y3="2.526391"
                                 z3="-0.742304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.478847"
                                 y3="1.692962"
                                 z3="-1.317166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.586552"
                                 y3="2.92249"
                                 z3="-0.022552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 5 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">94.05160000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:3.2,4.1,5.2,7.1/rA:12O1NN2N1CCC2HHHHH/rB:;s1s2;;s2;s5;s2s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.284512 0.000000 1.257520 1.481748 0.000000 4.623797 2.551883 3.456153 0.000000 2.773272 1.489919 2.606823 3.572357 0.000000 3.754728 2.518688 3.607240 4.030732 1.540697 0.000000 3.487738 1.352505 2.396490 1.199381 2.486439 3.156292 0.000000 2.247253 2.074955 2.596090 4.492341 1.105449 2.195271 3.331075 0.000000 3.589075 2.110920 3.344318 3.643435 1.104331 2.198166 2.739802 1.794242 0.000000 4.503871 2.805435 4.075106 3.525549 2.199319 1.104039 2.941997 3.118022 2.567208 0.000000 3.542270 2.802750 3.515167 4.434913 2.194283 1.103091 3.533382 2.531832 3.115746 1.792756 0.000000 4.453316 3.459628 4.511973 4.993477 2.171071 1.104267 4.148374 2.541558 2.518375 1.787215 1.788677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3H5N3O</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="-2.025117"
                                 y3="-1.092519"
                                 z3="-0.097322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.091668"
                                 y3="-0.274285"
                                 z3="0.164794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.80864"
                                 y3="-1.385797"
                                 z3="-0.221938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.586197"
                                 y3="-0.753442"
                                 z3="-0.079831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.41705"
                                 y3="1.050232"
                                 z3="0.619458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.177903"
                                 y3="2.160238"
                                 z3="-0.421908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.413934"
                                 y3="-0.526835"
                                 z3="0.034019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.497494"
                                 y3="0.899813"
                                 z3="0.798429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.068829"
                                 y3="1.29031"
                                 z3="1.581659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.897949"
                                 y3="2.291971"
                                 z3="-0.631888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.696862"
                                 y3="1.935101"
                                 z3="-1.368906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.569946"
                                 y3="3.115823"
                                 z3="-0.031314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 5 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">94.05160000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:3.2,4.1,5.2,7.1/rA:12O1NN2N1CCC2HHHHH/rB:;s1s2;;s2;s5;s2s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1313620 2.3785475 1.4570109</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= 1378 NPrTT= 7183 LenC2= 1344 LenP2D= 5197.</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= 80 RedAO= T EigKep= 5.70D-03 NBF= 80</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12.</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">-356.027732802704</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.036982806004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009250003300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-355.884938964361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152043841643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-355.648955804816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.235983159545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.225599585371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.576643780556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.223908688965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001690896406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.220026590980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003882097985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.242951060354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022924469374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243170821024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219760670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243185086827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014265803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209442681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024355854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209164062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000278619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209474662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209484474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209484166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209486828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209486895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209486904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-356.243209486909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-356.243209487</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.546659769463e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.379555126990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.948463436097e+02</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=6192000.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38866 IEndB=       38866 NGot=   402653184 MDV=   397363899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   397363899 LenY=   397357058</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=   3240 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=    12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     13 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=111111111111</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= 402652980 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=6166293.</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= 3240 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 0 Test12= 3.60D-15 2.56D-09 XBig12= 3.56D+02 1.54D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 36 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 1 Test12= 3.60D-15 2.56D-09 XBig12= 2.80D+02 3.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 2 Test12= 3.60D-15 2.56D-09 XBig12= 1.84D+00 1.87D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 3 Test12= 3.60D-15 2.56D-09 XBig12= 1.41D-03 6.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 4 Test12= 3.60D-15 2.56D-09 XBig12= 2.36D-07 7.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 3.60D-15 2.56D-09 XBig12= 1.21D-11 4.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 3.60D-15 2.56D-09 XBig12= 1.41D-15 5.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 175 with 39 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 58.31 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">85.522 2.977 53.953 0.008 3.468 35.462</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">250.132 25.454 88.268 4.128 11.635 54.498</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">PT141.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T13:12:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-18.84205 -14.16358 -14.11670 -14.04226 -9.99722 -9.97756 -9.92111 -1.10261 -0.93255 -0.85116 -0.73817 -0.66866 -0.62462 -0.51318 -0.49413 -0.45582 -0.42826 -0.40006 -0.38391 -0.36743 -0.35608 -0.34186 -0.33084 -0.32667 -0.26083 -0.24139</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="54">-0.14981 -0.05891 0.00377 0.01933 0.05834 0.07885 0.10648 0.12694 0.14060 0.14329 0.15898 0.17277 0.17599 0.22710 0.23156 0.23969 0.26942 0.29242 0.30880 0.32773 0.35770 0.38197 0.40750 0.44633 0.45056 0.50114 0.53903 0.55845 0.59220 0.62495 0.66039 0.67258 0.68221 0.77514 0.80530 0.87172 0.89463 0.94110 1.00844 1.04525 1.05729 1.08731 1.12418 1.21306 1.27455 1.34368 1.55028 22.38232 22.48288 22.58583 31.24906 31.38510 31.45814 41.40969</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N N N C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="12">-0.189806 -0.120774 0.118436 -0.019753 -0.347226 -0.638062 -0.019018 0.257490 0.249889 0.239235 0.235933 0.233656</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">O N N N C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.189806 -0.120774 0.118436 -0.019753 0.160152 0.070762 -0.019018</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">-6.63454151e-01 1.37935354e+00 3.80296511e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.55223431e+01 2.97744713e+00 5.39530450e+01 7.61509385e-03 3.46797367e+00 3.54618299e+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">-6.5581 0.0004 0.0009 0.0011 3.5332 7.9619 42.0454 134.2449 167.4863</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="30">A|A|A|A|A|A|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="30">42.0262 134.2440 167.4860 210.3099 261.6413 314.0592 409.4410 483.9282 509.6126 582.1761 727.9918 781.6657 866.0866 983.6293 1083.4691 1139.0953 1227.0283 1305.3941 1350.5705 1395.4348 1413.1772 1465.2932 1471.1755 1480.8311 2175.4233 2996.9798 3015.0446 3072.8661 3096.9838 3108.2800</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="30">2.6942 6.2783 4.0407 1.3216 6.7543 2.6863 5.3723 12.2252 9.1377 4.8404 4.2331 1.5215 3.2051 2.1151 2.1077 1.9684 3.0016 1.3034 1.3962 1.2803 5.2138 1.1147 1.0434 1.0566 12.5961 1.0356 1.0587 1.1038 1.0999 1.1023</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="30">0.0028 0.0667 0.0668 0.0344 0.2724 0.1561 0.5306 1.6868 1.3982 0.9666 1.3218 0.5477 1.4165 1.2057 1.4578 1.5048 2.6627 1.3086 1.5005 1.4689 6.1348 1.4101 1.3305 1.3652 35.1217 5.4802 5.6702 6.1406 6.2154 6.2747</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="30">0.3357 3.0925 4.4212 1.9531 0.6933 1.8611 4.2622 53.7364 7.3660 1.1525 28.9297 94.4829 124.2447 10.7879 7.9173 12.7842 12.3248 12.4391 10.5755 20.3296 204.1400 15.6695 10.4357 14.3288 63.5572 13.8658 14.8440 2.7073 21.3453 18.2602</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="12">8 7 7 7 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1080">-0.02 -0.13 0.07 -0.06 0.00 -0.03 -0.01 -0.06 0.05 -0.04 0.10 -0.04 -0.09 0.01 -0.08 0.26 0.06 0.06 -0.05 0.05 -0.04 -0.15 0.05 -0.37 -0.34 -0.08 0.07 0.32 0.01 0.36 0.50 0.16 -0.10 0.21 0.06 0.02 -0.06 0.14 -0.17 -0.03 -0.14 0.28 -0.07 0.00 0.03 0.01 0.33 -0.18 0.02 -0.06 0.11 0.14 -0.27 -0.09 -0.03 0.00 0.07 0.01 0.04 0.12 0.04 0.05 0.08 0.15 -0.44 -0.11 0.11 -0.39 -0.04 0.25 -0.15 -0.28 -0.09 0.03 0.14 -0.02 -0.08 -0.20 -0.11 -0.02 -0.09 0.08 0.23 0.21 0.11 -0.08 -0.03 0.04 -0.03 0.01 -0.01 -0.06 -0.08 0.13 -0.02 0.14 0.30 -0.18 -0.09 0.00 -0.28 -0.33 -0.34 0.20 0.16 0.41 0.02 0.25 0.02 -0.08 -0.05 -0.02 0.03 0.04 0.04 -0.02 0.03 -0.04 -0.03 -0.03 -0.01 0.05 0.01 0.02 0.03 -0.01 -0.02 0.03 0.03 -0.01 0.08 0.03 0.02 0.05 0.00 0.00 -0.38 -0.40 -0.42 0.30 0.17 0.55 0.16 0.21 0.03 -0.16 0.23 -0.04 0.08 0.09 0.05 0.22 -0.44 -0.08 -0.08 0.05 -0.03 0.06 0.15 0.08 -0.18 -0.08 -0.04 0.12 0.00 -0.03 0.10 0.18 -0.01 0.13 0.11 0.10 -0.33 -0.05 0.13 -0.42 -0.06 0.13 -0.04 -0.39 0.06 0.18 0.09 0.06 -0.02 0.00 0.02 0.04 -0.02 0.05 -0.05 -0.02 -0.21 -0.12 -0.08 -0.03 -0.08 0.02 0.07 0.04 0.01 -0.24 -0.26 -0.41 -0.53 -0.10 0.08 -0.01 -0.33 -0.06 -0.17 0.16 0.04 0.26 -0.02 0.16 -0.07 -0.06 0.09 0.06 -0.11 0.21 -0.10 0.00 -0.22 0.10 0.07 -0.12 0.03 0.04 -0.16 -0.04 0.23 -0.05 0.06 -0.23 0.25 0.01 0.01 -0.27 -0.16 0.17 -0.10 -0.07 0.38 -0.10 -0.13 0.48 -0.06 -0.08 0.08 0.28 0.32 0.11 0.07 -0.21 -0.09 -0.13 0.41 0.24 0.04 -0.26 0.18 -0.04 -0.03 -0.02 -0.05 0.00 0.01 0.00 -0.33 -0.51 0.12 -0.01 0.05 0.06 0.15 -0.17 -0.11 0.00 0.08 0.06 0.04 0.07 -0.03 -0.06 -0.05 0.07 0.04 0.00 -0.02 0.01 -0.14 0.40 0.06 0.07 0.01 0.03 0.00 0.23 -0.04 0.05 -0.04 -0.02 0.10 -0.03 -0.07 -0.12 -0.64 -0.06 0.00 -0.23 -0.27 0.22 0.04 -0.04 0.18 -0.04 -0.07 0.25 -0.04 -0.03 0.03 0.14 -0.11 -0.11 -0.05 0.08 0.20 -0.10 -0.04 0.13 0.08 0.18 0.05 -0.02 -0.12 0.13 0.14 -0.02 -0.04 0.03 0.07 -0.34 -0.05 -0.15 -0.11 -0.18 -0.40 0.11 0.29 0.00 -0.31 -0.02 -0.02 -0.31 0.08 0.13 0.16 -0.33 -0.13 -0.12 -0.04 0.02 0.07 0.03 0.04 0.30 0.10 -0.04 0.00 0.00 0.18 -0.19 -0.15 0.02 -0.12 0.03 -0.01 0.07 0.02 0.12 -0.20 -0.43 -0.16 -0.12 0.00 -0.07 0.26 -0.14 -0.16 0.06 0.09 -0.18 -0.36 0.42 -0.05 -0.03 -0.01 -0.04 -0.05 0.00 0.03 0.10 0.03 0.07 -0.02 -0.01 -0.10 -0.01 -0.04 -0.03 -0.01 -0.01 0.06 0.01 0.00 0.00 -0.01 0.50 0.40 0.12 -0.33 0.08 -0.21 0.37 0.23 0.31 -0.22 0.15 0.02 0.09 0.06 0.01 0.00 0.16 0.25 0.07 -0.08 -0.11 -0.04 -0.11 0.04 0.02 0.04 -0.06 -0.09 -0.05 -0.10 0.02 -0.10 -0.08 -0.02 0.11 -0.28 0.20 0.12 0.38 -0.23 0.05 -0.23 0.39 0.19 0.31 -0.20 0.13 -0.13 0.27 0.02 0.01 0.01 -0.07 0.01 -0.01 0.00 -0.04 -0.02 0.06 -0.01 -0.01 -0.03 0.19 -0.08 0.03 -0.19 0.08 0.03 -0.02 -0.01 -0.07 0.51 -0.10 0.02 0.25 -0.12 -0.05 0.22 0.01 -0.17 0.04 0.15 -0.19 -0.43 0.47 0.00 0.01 0.00 -0.02 0.04 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 -0.06 -0.08 0.20 0.08 0.00 -0.19 0.01 -0.01 0.00 -0.09 -0.01 0.11 -0.08 0.07 0.18 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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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               </property>
               <property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000045376 -0.000035197 -0.000053652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005803 0.000002482 0.000017515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006092 -0.000043024 -0.000018060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010357 -0.000008660 -0.000003809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000025146 0.000002237 -0.000012751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022213 0.000019101 -0.000030458</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.042999"
                        y3="-0.122559"
                        z3="0.18059"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.526066"
                        y3="-1.462474"
                        z3="-0.095761"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.539247"
                        y3="0.122246"
                        z3="-0.289436"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.787187"
                        y3="1.020592"
                        z3="0.653723"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.969054"
                        y3="2.101961"
                        z3="-0.428549"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.365666"
                        y3="0.008524"
                        z3="-0.069687"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.758481"
                        y3="0.575498"
                        z3="0.937441"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.311971"
                        y3="1.435128"
                        z3="1.560297"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.000647"
                        y3="2.526391"
                        z3="-0.742304"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.478847"
                        y3="1.692962"
                        z3="-1.317166"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.586552"
                        y3="2.92249"
                        z3="-0.022552"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">94.05160000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:3.2,4.1,5.2,7.1/rA:12O1NN2N1CCC2HHHHH/rB:;s1s2;;s2;s5;s2s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
