<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000081111</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-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="0.8828"
                        y3="-2.4575"
                        z3="-0.0211"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.0979"
                        y3="2.3052"
                        z3="-0.0196"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.9142"
                        y3="1.1951"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.0299"
                        y3="-1.1457"
                        z3="0.0025"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.9917"
                        y3="0.1359"
                        z3="0.0099"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1363"
                        y3="-0.0804"
                        z3="0.0022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4623"
                        y3="1.2548"
                        z3="-0.0061"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3473"
                        y3="-1.1779"
                        z3="-0.0033"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6276"
                        y3="0.0104"
                        z3="0.0046"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6368"
                        y3="-0.0398"
                        z3="0.0308"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.4314"
                        y3="2.0692"
                        z3="-0.0020"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.0992"
                        y3="-1.0057"
                        z3="0.2449"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.9846"
                        y3="0.6454"
                        z3="0.8120"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.0216"
                        y3="0.3129"
                        z3="-0.9316"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.4393"
                        y3="1.0460"
                        z3="0.0107"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.5941"
                        y3="-0.6799"
                        z3="0.0128"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.8441"
                        y3="-2.4133"
                        z3="-0.1339"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
               </bondArray>
               <formula concise="C 5 H 7 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.07240000000002</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/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h7,10H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:17OO1NN2NC3C3C3C3CHHHHHHH/rB:;;;;;s2s3s6;s1s4s6;s3s4s5;s6;s3;s10;s10;s10;s5;s5;s1;/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-6831.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=000081111.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">000081111</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 2 3 3 3 4 4 5 5 5 6 6 6 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">8 17 7 7 9 11 8 9 9 15 16 7 8 10 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.3872 0.9689 1.2278 1.3778 1.3829 1.0157 1.3776 1.3015 1.3699 1.0142 1.0141 1.4957 1.3517 1.5013 1.0921 1.0958 1.0948</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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">8 7 7 9 8 9 9 15 7 7 8 2 2 3 1 1 4 3 3 4 6 6 6 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">17 9 11 11 9 15 16 16 8 10 10 3 6 6 4 6 6 4 5 5 12 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">110.0233 123.5393 118.1282 118.3322 118.6783 121.4451 121.1866 117.3684 117.5009 115.2358 127.2598 123.6623 122.0388 114.2987 114.0493 121.5789 124.3714 121.6052 115.7993 122.5955 113.7659 110.3477 110.0744 106.1949 107.9656 108.2811</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">17 17 9 9 11 11 7 7 11 11 9 9 8 8 15 15 16 16 8 8 10 10 7 7 10 10 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">8 8 7 7 7 7 9 9 9 9 8 8 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">4 6 2 6 2 6 4 5 4 5 1 6 3 5 3 4 3 4 2 3 2 3 1 4 1 4 12 13 14 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">173.0876 -6.6702 179.4725 -0.4029 -0.3244 179.8002 -0.0478 -179.9761 179.7488 -0.1795 -179.276 0.474 0.0563 179.9796 -0.0219 -179.9494 179.9528 0.0253 -179.0274 0.8503 1.6011 -178.5213 178.8005 -0.9316 -1.9138 178.3541 167.9569 48.7258 -70.728 -11.3426 -130.5738 109.9724</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">85</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2775 NPrTT= 14427 LenC2= 2671 LenP2D= 9798.</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= 114 RedAO= T EigKep= 1.86D-03 NBF= 114</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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 13 out of a maximum of 85</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="45">0.00101 0.01382 0.01504 0.01676 0.01948 0.02069 0.02088 0.02150 0.02259 0.02479 0.02783 0.03508 0.06894 0.07389 0.11842 0.15512 0.15857 0.16016 0.16088 0.16193 0.16526 0.17543 0.21847 0.22872 0.24832 0.25197 0.25369 0.27571 0.32257 0.32755 0.34140 0.34204 0.35341 0.36825 0.42604 0.45207 0.45279 0.45661 0.47488 0.48293 0.51197 0.53012 0.58449 0.62642 0.77203</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.25814188D-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">0.00044413 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000138 0.00000137</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="75">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="75">2.63372 1.87370 2.40204 2.73217 2.61472 1.93566 2.59720 2.52807 2.60327 1.91922 1.92282 2.73979 2.65241 2.85809 2.09548 2.08362 2.09549 1.91953 2.15067 1.99800 2.13452 2.03504 2.15167 2.03693 2.09458 2.06002 2.07169 2.15148 2.06924 2.22644 1.98750 1.96314 2.12372 2.19632 2.13683 2.07668 2.06967 1.96493 1.89265 1.96523 1.87197 1.89245 1.87211 -3.14145 -0.00004 -3.14090 0.00060 0.00026 -3.14143 -0.00148 3.14097 3.14058 -0.00016 -3.14121 0.00057 0.00087 -3.14157 -0.00587 3.13654 3.14079 0.00001 -3.14098 0.00072 0.00052 -3.14096 3.14042 -0.00138 -0.00107 3.14031 2.07122 0.00280 -2.06599 -1.07046 -3.13889 1.07551</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="75">-0.00005 -0.00006 0.00009 -0.00014 -0.00009 0.00001 -0.00005 0.00007 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00006 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="75">-0.00012 -0.00006 0.00018 -0.00012 -0.00028 -0.00004 -0.00002 0.00009 0.00000 -0.00002 0.00000 -0.00005 0.00002 -0.00005 -0.00014 -0.00003 -0.00001 0.00006 -0.00003 -0.00020 0.00023 0.00010 -0.00002 -0.00008 0.00011 -0.00009 -0.00023 0.00032 -0.00011 -0.00003 0.00016 0.00003 0.00007 -0.00010 -0.00003 0.00020 -0.00017 0.00016 0.00000 -0.00002 -0.00006 -0.00011 0.00003 -0.00025 -0.00020 -0.00015 0.00007 -0.00021 0.00001 -0.00010 -0.00019 -0.00003 -0.00012 0.00019 0.00014 -0.00001 0.00008 0.00014 0.00005 0.00002 -0.00007 0.00030 0.00005 0.00030 0.00004 -0.00021 -0.00016 -0.00021 -0.00016 -0.00086 -0.00088 -0.00090 -0.00086 -0.00088 -0.00090</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="75">-0.00005 -0.00006 0.00005 -0.00034 0.00002 0.00006 -0.00006 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00008 0.00009 0.00002 0.00002 -0.00006 0.00007 -0.00009 0.00002 -0.00007 0.00006 -0.00007 0.00002 -0.00014 0.00004 0.00010 0.00006 -0.00016 0.00009 -0.00004 -0.00007 0.00011 -0.00006 0.00002 0.00004 -0.00013 0.00000 0.00014 0.00022 -0.00016 -0.00005 -0.00028 -0.00082 0.00047 0.00011 0.00020 -0.00016 0.00005 -0.00076 0.00034 -0.00047 -0.00031 0.00026 -0.00023 0.00058 0.00069 -0.00009 0.00025 -0.00054 -0.00048 -0.00009 -0.00033 0.00006 0.00052 -0.00009 0.00036 -0.00025 0.00124 0.00105 0.00102 0.00140 0.00121 0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="75">-0.00017 -0.00012 0.00023 -0.00046 -0.00027 0.00002 -0.00008 0.00012 -0.00002 0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00004 -0.00029 0.00025 0.00003 0.00003 -0.00016 0.00013 -0.00023 -0.00019 0.00042 -0.00005 -0.00020 0.00024 -0.00001 0.00000 0.00001 -0.00009 0.00021 -0.00012 0.00002 0.00000 0.00012 0.00016 -0.00027 -0.00002 -0.00052 -0.00102 0.00031 0.00019 -0.00002 -0.00014 -0.00005 -0.00095 0.00031 -0.00060 -0.00012 0.00040 -0.00024 0.00067 0.00083 -0.00004 0.00027 -0.00060 -0.00018 -0.00005 -0.00003 0.00011 0.00031 -0.00025 0.00015 -0.00041 0.00038 0.00017 0.00013 0.00054 0.00033 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="75">2.63356 1.87358 2.40227 2.73171 2.61445 1.93568 2.59712 2.52819 2.60326 1.91922 1.92281 2.73974 2.65243 2.85812 2.09543 2.08361 2.09550 1.91953 2.15071 1.99771 2.13477 2.03507 2.15170 2.03678 2.09470 2.05978 2.07150 2.15190 2.06919 2.22625 1.98774 1.96314 2.12372 2.19633 2.13674 2.07689 2.06955 1.96495 1.89265 1.96535 1.87213 1.89218 1.87209 3.14121 -0.00106 -3.14058 0.00078 0.00024 -3.14157 -0.00152 3.14001 3.14089 -0.00076 -3.14133 0.00097 0.00063 -3.14091 -0.00504 3.13650 3.14105 -0.00059 -3.14117 0.00068 0.00049 -3.14085 3.14074 -0.00163 -0.00092 3.13990 2.07160 0.00297 -2.06586 -1.06993 -3.13856 1.07580</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">0.000135 0.000030 0.001299 0.000444</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.733417e-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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 2 3 3 3 4 4 5 5 5 6 6 6 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">8 17 7 7 9 11 8 9 9 15 16 7 8 10 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.3937 0.9915 1.2711 1.4458 1.3836 1.0243 1.3744 1.3378 1.3776 1.0156 1.0175 1.4498 1.4036 1.5124 1.1089 1.1026 1.1089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">8 7 7 9 8 9 9 15 7 7 8 2 2 3 1 1 4 3 3 4 6 6 6 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">17 9 11 11 9 15 16 16 8 10 10 3 6 6 4 6 6 4 5 5 12 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">109.9811 123.2242 114.4769 122.2989 116.599 123.2813 116.7077 120.0103 118.0302 118.6992 123.2706 118.5589 127.5659 113.8752 112.4799 121.6803 125.8398 122.4315 118.9851 118.5834 112.5823 108.4411 112.5996 107.2559 108.4296 107.264</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">17 17 9 9 11 11 7 7 11 11 9 9 8 8 15 15 16 16 8 8 10 10 7 7 10 10 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">8 8 7 7 7 7 9 9 9 9 8 8 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">4 6 2 6 2 6 4 5 4 5 1 6 3 5 3 4 3 4 2 3 2 3 1 4 1 4 12 13 14 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">180.0083 -0.0022 -179.9601 0.0342 0.015 -179.9907 -0.0846 179.9641 179.9422 -0.0091 -179.9782 0.0329 0.0496 -179.9989 -0.3364 179.7104 179.9539 0.0007 -179.965 0.0414 0.0298 -179.9638 179.933 -0.079 -0.0616 179.9264 118.6724 0.1602 -118.3723 -61.3331 -179.8452</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.8828"
                                 y3="-2.4575"
                                 z3="-0.0211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.0979"
                                 y3="2.3052"
                                 z3="-0.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.9142"
                                 y3="1.1951"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.0299"
                                 y3="-1.1457"
                                 z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.9917"
                                 y3="0.1359"
                                 z3="0.0099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.1363"
                                 y3="-0.0804"
                                 z3="0.0022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.4623"
                                 y3="1.2548"
                                 z3="-0.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3473"
                                 y3="-1.1779"
                                 z3="-0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6276"
                                 y3="0.0104"
                                 z3="0.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.6368"
                                 y3="-0.0398"
                                 z3="0.0308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.4314"
                                 y3="2.0692"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.0992"
                                 y3="-1.0057"
                                 z3="0.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.9846"
                                 y3="0.6454"
                                 z3="0.8120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.0216"
                                 y3="0.3129"
                                 z3="-0.9316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.4393"
                                 y3="1.0460"
                                 z3="0.0107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.5941"
                                 y3="-0.6799"
                                 z3="0.0128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.8441"
                                 y3="-2.4133"
                                 z3="-0.1339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.07240000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h7,10H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:17OO1NN2NC3C3C3C3CHHHHHHH/rB:;;;;;s2s3s6;s1s4s6;s3s4s5;s6;s3;s10;s10;s10;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  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="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="114">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="114">1.13229 0.85944 0.95159 0.88222 1.06178 1.10692 1.30013 0.22236 0.35265 0.51625 1.13243 0.85927 0.96836 0.83843 1.23348 1.13042 1.04914 0.38564 0.26114 0.38231 1.15910 0.83110 0.83462 0.69030 1.00304 0.98632 1.16857 0.11675 0.13429 0.46857 1.15948 0.83061 0.86994 0.67486 0.97306 1.08228 0.96089 -0.01061 0.15873 0.30859 1.15901 0.83142 0.81743 0.72318 0.95156 0.99691 1.22377 0.17855 0.19510 0.54645 1.17420 0.81417 0.73897 0.38677 0.89529 0.88431 0.86998 -0.03119 0.00931 0.27763 1.17442 0.81406 0.78838 0.17230 0.84227 0.92419 0.77181 0.08301 0.13208 0.16290 1.17437 0.81408 0.77483 0.26992 0.88956 0.83703 0.82197 0.04810 0.09117 0.19347 1.17433 0.81453 0.78049 0.14172 0.86634 0.88261 0.81887 -0.00087 0.19711 0.16039 1.17416 0.81433 0.72420 0.71732 0.87102 0.93050 0.94601 0.14409 0.17942 0.25288 0.49419 0.18589 0.51926 0.29990 0.50747 0.22387 0.50994 0.23459 0.49525 0.18949 0.48520 0.16388 0.49339 0.15873</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1267 0.6899 -0.1348</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2047</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-36.9475 -69.4396 -59.7667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.2054 -0.3500 0.6594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.4371 -14.0550 -4.3821 -15.2054 -0.3500 0.6594</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-54.9568 1.4214 -0.4770 -15.9831 -6.6024 -0.1630 2.6935 1.5131 -0.7072 1.4107</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-754.6556 -768.5204 -63.9338 -33.5254 -1.2787 -74.1845 3.6117 -1.2465 -0.2954 -235.5127 -192.1897 -124.0527 2.3252 -1.5850 7.2181</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="0.855265"
                                 y3="-2.427064"
                                 z3="-0.224349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.076007"
                                 y3="2.417296"
                                 z3="0.238948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.933581"
                                 y3="1.231122"
                                 z3="0.105808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.050052"
                                 y3="-1.140578"
                                 z3="-0.120142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.023906"
                                 y3="0.102418"
                                 z3="-0.021222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.147696"
                                 y3="-0.013148"
                                 z3="0.009519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.511107"
                                 y3="1.284256"
                                 z3="0.125753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.324259"
                                 y3="-1.143842"
                                 z3="-0.106909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.647278"
                                 y3="0.051664"
                                 z3="-0.012511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.658423"
                                 y3="-0.084377"
                                 z3="0.019217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.392968"
                                 y3="2.143011"
                                 z3="0.187229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.051286"
                                 y3="-0.677829"
                                 z3="0.869561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.055188"
                                 y3="0.939056"
                                 z3="0.123639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.071331"
                                 y3="-0.503078"
                                 z3="-0.920902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.550245"
                                 y3="0.967168"
                                 z3="0.060238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.513687"
                                 y3="-0.784977"
                                 z3="-0.110515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.845856"
                                 y3="-2.386398"
                                 z3="-0.210562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.07240000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h7,10H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:17OO1NN2NC3C3C3C3CHHHHHHH/rB:;;;;;s2s3s6;s1s4s6;s3s4s5;s6;s3;s10;s10;s10;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 4.871468 0.000000 4.085499 2.337344 0.000000 2.301334 4.160233 2.385284 0.000000 4.635462 4.715467 2.378985 2.334721 0.000000 2.442785 2.442302 2.426766 2.473460 4.173316 0.000000 3.743650 1.271104 1.445802 2.894391 3.730236 1.449833 0.000000 1.393707 3.656015 2.695897 1.374378 3.573613 1.403592 2.446365 0.000000 3.528695 3.616037 1.383649 1.337798 1.377591 2.795812 2.489382 2.307618 0.000000 2.966292 2.968281 3.826295 3.858467 5.685543 1.512437 2.548623 2.566456 4.307966 0.000000 5.109749 2.484702 1.024308 3.315724 2.620578 3.337001 2.089674 3.720052 2.116200 4.626365 0.000000 3.013133 3.725480 4.484036 4.244363 6.189526 2.192060 3.294774 2.933826 4.835980 1.108878 5.307929 0.000000 4.036276 2.472984 3.999487 4.608395 6.138105 2.135004 2.567395 3.442323 4.787398 1.102607 4.608648 1.780655 0.000000 3.016266 3.722251 4.483403 4.246577 6.190958 2.192278 3.293144 2.935910 4.837166 1.108885 5.306572 1.799082 1.780752 0.000000 5.568691 4.851496 2.630338 3.275072 1.015609 4.799400 4.074238 4.415437 2.112990 6.297221 2.460199 6.851367 6.605797 6.853431 0.000000 4.668742 5.607314 3.281524 2.489185 1.017511 4.726375 4.531723 3.854689 2.047696 6.213101 3.627563 6.638591 6.795383 6.640682 1.760825 0.000000 0.991521 4.885715 4.572943 3.153811 5.472169 2.483582 3.920251 1.967218 4.264429 2.452013 5.582452 2.353494 3.554268 2.356537 6.359060 5.594574 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8031573 1.3155731 0.7643783</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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2775 NPrTT= 14427 LenC2= 2666 LenP2D= 9747.</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= 114 RedAO= T EigKep= 1.99D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17.</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">-508.554907541144</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.617751806464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062844265319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.696562683327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078810876863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.229808638247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.466754045080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.792295948048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.562487309801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.824085079663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031789131615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827209283274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003124203610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827461670682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252387408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827471718714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010048032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827473751456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002032742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827431952998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041798458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827431941254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827432089723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827432139795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827432149695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827432150041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827432150088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.827432150095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-508.827432150</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.071712721309e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.251924347053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.052357827654e+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=22506204.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58940 IEndB=       58940 NGot=   939524096 MDV=   917977867</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977867 LenY=   917964430</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=   6555 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">-1.23012059e+00 2.71408153e-01 -5.30519836e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023627633 -0.011784101 0.001195501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022347064 0.057877913 -0.000142727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030559431 0.007630238 -0.000125697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001570155 -0.031369802 -0.000058224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013370610 0.002052196 0.000092720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005705332 0.046441246 0.003101048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024413479 -0.063737427 -0.000103272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014530690 -0.022734810 -0.000953514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001711108 0.009142803 0.000492193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003495590 -0.000041541 -0.000593686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001519239 0.009657297 -0.000161543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003629764 -0.009667978 0.001209654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001329303 0.005570740 0.001531347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004963072 0.003800730 -0.004451238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000925013 0.001867236 0.000041912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003727360 -0.005027705 -0.000015578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019015306 0.000322964 -0.001058895</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063737427</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017206492</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">-508.840747165831</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840756547965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009382133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840753716077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002831887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840757188768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003472690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840757300501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840757306759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840757308134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840757308206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840757308222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840757308214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-508.840757308</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">5.066056266658e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.238481334328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.988895104562e+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=22505329.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58940 IEndB=       58940 NGot=   939524096 MDV=   917977867</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977867 LenY=   917964430</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=   6555 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="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                     <array dataType="xsd:string" dictRef="x:label" size="114">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="114">-18.802384 -18.728660 -14.059466 -14.044674 -13.999934 -10.040684 -10.006598 -10.004767 -9.914605 -9.899256 -0.990762 -0.957325 -0.922961 -0.845105 -0.832375 -0.726778 -0.650260 -0.611116 -0.590515 -0.541817 -0.519018 -0.497881 -0.472490 -0.450385 -0.424770 -0.378815 -0.367158 -0.355985 -0.350327 -0.339923 -0.332712 -0.323906 -0.249038 -0.245522 -0.237269 -0.207763 -0.187793 -0.054878 -0.025594 0.024569 0.029946 0.066965 0.078293 0.086140 0.107475 0.135272 0.142411 0.154797 0.165701 0.191123 0.195969 0.203961 0.224501 0.238985 0.247820 0.271187 0.290524 0.306644 0.312488 0.325037 0.342744 0.346839 0.355882 0.362994 0.369061 0.406917 0.414556 0.448942 0.459435 0.484776 0.496380 0.507960 0.529487 0.538884 0.562174 0.569212 0.661814 0.665517 0.696393 0.720209 0.725700 0.754756 0.790159 0.791817 0.797673 0.830823 0.862804 0.879441 0.907192 0.926876 0.945555 0.995111 1.016265 1.057507 1.061453 1.074705 1.135572 1.155159 1.265651 1.296135 1.376360 1.425267 1.663329 1.760069 22.294168 22.409974 22.530591 22.616013 22.691693 31.414127 31.463132 31.529652 41.498508 41.579726</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="114">29.116301 29.117821 22.044077 22.046188 22.045238 15.959530 15.957304 15.957598 15.954676 15.956372 2.484292 2.132724 2.335475 2.021905 2.186297 1.717920 1.697090 1.688133 1.748383 1.542444 1.746969 1.637764 1.562344 1.852756 1.183638 1.055015 1.550619 2.092922 1.622571 1.496011 1.463376 2.301147 1.911337 2.028463 1.908655 2.398430 1.781029 2.006343 2.113919 1.354470 1.482738 1.439009 2.153490 1.510505 1.252431 2.325200 1.282228 2.069497 2.024193 1.218585 1.234104 1.555478 1.180776 2.330516 1.400616 1.246049 1.407676 1.446272 1.701512 1.876536 2.129283 1.431680 2.596389 1.382964 2.486612 2.684367 2.275481 2.686643 1.572011 1.973325 1.970171 2.505615 2.089502 3.453037 3.058859 2.457305 2.158884 2.268124 2.438883 2.573311 2.474434 2.737242 2.610925 2.635176 2.764024 2.839950 2.915822 2.677512 3.140429 2.978965 3.093972 2.490653 2.709412 2.859189 2.545268 2.770341 2.632387 2.748185 2.708347 3.348903 3.873610 3.799590 5.094215 5.186112 57.405204 57.402294 57.399196 57.399447 57.385705 80.072897 80.075249 80.071726 105.846889 105.842804</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.066056266658D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT810.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T15:35:11.000+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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N N C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.385625 -0.240605 -0.392671 -0.007834 -0.623384 -0.019435 0.134587 0.085491 0.164481 -0.753930 0.319912 0.180843 0.268658 0.255465 0.315259 0.350914 0.347873</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="32">-10.04068 -10.00660 -10.00477 -9.91460 -9.89926 -0.99076 -0.95733 -0.92296 -0.84511 -0.83237 -0.72678 -0.65026 -0.61112 -0.59052 -0.54182 -0.51902 -0.49788 -0.47249 -0.45038 -0.42477 -0.37882 -0.36716 -0.35599 -0.35033 -0.33992 -0.33271 -0.32391 -0.24904 -0.24552 -0.23727 -0.20776 -0.18779</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.05488 -0.02559 0.02457 0.02995 0.06696 0.07829 0.08614 0.10748 0.13527 0.14241 0.15480 0.16570 0.19112 0.19597 0.20396 0.22450 0.23899 0.24782 0.27119 0.29052 0.30664 0.31249 0.32504 0.34274 0.34684 0.35588 0.36299 0.36906 0.40692 0.41456 0.44894 0.45943 0.48478 0.49638 0.50796 0.52949 0.53888 0.56217 0.56921 0.66181 0.66552 0.69639 0.72021 0.72570 0.75476 0.79016 0.79182 0.79767 0.83082 0.86280 0.87944 0.90719 0.92688 0.94556 0.99511 1.01626 1.05751 1.06145 1.07471 1.13557 1.15516 1.26565 1.29614 1.37636 1.42527 1.66333 1.76007 22.29417 22.40997 22.53059 22.61601 22.69169 31.41413 31.46313 31.52965 41.49851 41.57973</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="114">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="114">-18.80238 -18.72866 -14.05947 -14.04467 -13.99993 -10.04068 -10.00660 -10.00477 -9.91460 -9.89926 -0.99076 -0.95733 -0.92296 -0.84511 -0.83237 -0.72678 -0.65026 -0.61112 -0.59052 -0.54182 -0.51902 -0.49788 -0.47249 -0.45038 -0.42477 -0.37882 -0.36716 -0.35599 -0.35033 -0.33992 -0.33271 -0.32391 -0.24904 -0.24552 -0.23727 -0.20776 -0.18779 -0.05488 -0.02559 0.02457 0.02995 0.06696 0.07829 0.08614 0.10748 0.13527 0.14241 0.15480 0.16570 0.19112 0.19597 0.20396 0.22450 0.23899 0.24782 0.27119 0.29052 0.30664 0.31249 0.32504 0.34274 0.34684 0.35588 0.36299 0.36906 0.40692 0.41456 0.44894 0.45943 0.48478 0.49638 0.50796 0.52949 0.53888 0.56217 0.56921 0.66181 0.66552 0.69639 0.72021 0.72570 0.75476 0.79016 0.79182 0.79767 0.83082 0.86280 0.87944 0.90719 0.92688 0.94556 0.99511 1.01626 1.05751 1.06145 1.07471 1.13557 1.15516 1.26565 1.29614 1.37636 1.42527 1.66333 1.76007 22.29417 22.40997 22.53059 22.61601 22.69169 31.41413 31.46313 31.52965 41.49851 41.57973</array>
                        <matrix cols="114"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="114">0.58055 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.11817 0.03550 -0.01739 -0.01854 -0.02364 0.02224 -0.01253 -0.01718 -0.01060 0.01070 0.01370 -0.01075 0.01136 0.00624 -0.00001 0.00001 -0.01370 -0.01308 -0.00007 0.02202 -0.00008 0.04363 0.00002 0.00001 -0.00495 -0.00054 0.00000 0.00001 0.00002 -0.01917 -0.04533 -0.00216 0.00004 -0.00223 0.00765 0.02287 0.01161 -0.03022 -0.02256 0.00005 -0.01311 0.00849 0.00004 -0.00252 0.00467 -0.00001 0.00131 -0.01241 0.00994 -0.01095 0.00913 0.00005 -0.00756 0.00000 -0.01089 -0.00408 -0.00670 0.00192 -0.00002 0.00747 -0.00003 -0.00399 0.00000 0.00107 -0.00906 0.00454 0.00142 0.00002 -0.00253 -0.01768 0.00009 -0.00386 -0.01316 -0.00116 -0.00428 -0.01194 0.01643 -0.00247 0.00263 0.00799 -0.03541 -0.02224 -0.00185 0.01372 0.00003 -0.00133 -0.02508 0.01272 -0.00140 -0.00826 -0.01390 0.02663 0.09271 -0.10644 -0.00189 -0.00229 0.00114 -0.00012 -0.00053 -0.00109 0.00048 -0.00561 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               <property>
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                            size="3">-1.22985979e+00 -4.24496602e-04 -8.52881866e-03</array>
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            </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">-508.8407573</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.233E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.445E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.0282749,-10.4464298,-3.5818451,-11.518139,-0.9396692,-0.7688726</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H7N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2298598 -0.0004245 -0.0085288</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.8552647"
                        y3="-2.42706441"
                        z3="-0.22434871">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000033970 0.000042157 0.000022279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000051250 0.000070843 0.000016924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000092571 -0.000108327 -0.000002030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000072048 -0.000069921 0.000007931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002027 -0.000007558 0.000035997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000043453 0.000001893 0.000014522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000207281 -0.000120702 0.000009385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000075637 -0.000019166 -0.000035417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012175 0.000170338 -0.000051775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008224 0.000047415 0.000011035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000021852 0.000023244 0.000006999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002586 -0.000024600 -0.000011407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000790 -0.000006927 -0.000001691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018561 -0.000008115 0.000014468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003884 0.000007305 -0.000009768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012395 0.000000682 -0.000011672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000059293 0.000001439 -0.000015781</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.07600665"
                        y3="2.41729636"
                        z3="0.23894808"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.93358084"
                        y3="1.2311221"
                        z3="0.10580769"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.05005198"
                        y3="-1.14057793"
                        z3="-0.12014207"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.02390597"
                        y3="0.10241814"
                        z3="-0.02122237"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.14769592"
                        y3="-0.0131484"
                        z3="0.00951861"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.51110662"
                        y3="1.28425628"
                        z3="0.12575335"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.32425879"
                        y3="-1.14384175"
                        z3="-0.10690906"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64727751"
                        y3="0.05166356"
                        z3="-0.01251075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.65842339"
                        y3="-0.08437709"
                        z3="0.01921678"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.39296797"
                        y3="2.14301097"
                        z3="0.18722887"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.05128575"
                        y3="-0.67782891"
                        z3="0.86956097"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.05518772"
                        y3="0.9390562"
                        z3="0.1236394"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.07133078"
                        y3="-0.50307782"
                        z3="-0.92090167"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.55024495"
                        y3="0.96716805"
                        z3="0.06023795"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.51368703"
                        y3="-0.78497718"
                        z3="-0.11051483"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.84585594"
                        y3="-2.38639817"
                        z3="-0.21056224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.07240000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h7,10H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:17OO1NN2NC3C3C3C3CHHHHHHH/rB:;;;;;s2s3s6;s1s4s6;s3s4s5;s6;s3;s10;s10;s10;s5;s5;s1;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000081111</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-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">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H7N3O2)]</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="0.85527"
                        y3="-2.42706"
                        z3="-0.22435"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.07601"
                        y3="2.4173"
                        z3="0.23895"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.93358"
                        y3="1.23112"
                        z3="0.10581"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.05005"
                        y3="-1.14058"
                        z3="-0.12014"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.02391"
                        y3="0.10242"
                        z3="-0.02122"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1477"
                        y3="-0.01315"
                        z3="0.00952"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.51111"
                        y3="1.28426"
                        z3="0.12575"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.32426"
                        y3="-1.14384"
                        z3="-0.10691"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64728"
                        y3="0.05166"
                        z3="-0.01251"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.65842"
                        y3="-0.08438"
                        z3="0.01922"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.39297"
                        y3="2.14301"
                        z3="0.18723"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.05129"
                        y3="-0.67783"
                        z3="0.86956"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.05519"
                        y3="0.93906"
                        z3="0.12364"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.07133"
                        y3="-0.50308"
                        z3="-0.9209"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.55025"
                        y3="0.96717"
                        z3="0.06024"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.51369"
                        y3="-0.78498"
                        z3="-0.11052"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.84586"
                        y3="-2.3864"
                        z3="-0.21056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <formula concise="C 5 H 7 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.07240000000002</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/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h7,10H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:17OO1NN2NC3C3C3C3CHHHHHHH/rB:;;;;;s2s3s6;s1s4s6;s3s4s5;s6;s3;s10;s10;s10;s5;s5;s1;/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-23081.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=000081111-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000081111</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000290 0.000067 0.007852 0.002137</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.848943e-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">524.1454494168</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.855265"
                                 y3="-2.427064"
                                 z3="-0.224349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.076007"
                                 y3="2.417296"
                                 z3="0.238948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.933581"
                                 y3="1.231122"
                                 z3="0.105808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.050052"
                                 y3="-1.140578"
                                 z3="-0.120142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.023906"
                                 y3="0.102418"
                                 z3="-0.021222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.147696"
                                 y3="-0.013148"
                                 z3="0.009519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.511107"
                                 y3="1.284256"
                                 z3="0.125753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.324259"
                                 y3="-1.143842"
                                 z3="-0.106909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.647278"
                                 y3="0.051664"
                                 z3="-0.012511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.658423"
                                 y3="-0.084377"
                                 z3="0.019217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.392968"
                                 y3="2.143011"
                                 z3="0.187229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.051286"
                                 y3="-0.677829"
                                 z3="0.869561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.055188"
                                 y3="0.939056"
                                 z3="0.123639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.071331"
                                 y3="-0.503078"
                                 z3="-0.920902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.550245"
                                 y3="0.967168"
                                 z3="0.060238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.513687"
                                 y3="-0.784977"
                                 z3="-0.110515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.845856"
                                 y3="-2.386398"
                                 z3="-0.210562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.07240000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h7,10H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:17OO1NN2NC3C3C3C3CHHHHHHH/rB:;;;;;s2s3s6;s1s4s6;s3s4s5;s6;s3;s10;s10;s10;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 4.871467 0.000000 4.085499 2.337344 0.000000 2.301334 4.160233 2.385284 0.000000 4.635462 4.715468 2.378985 2.334721 0.000000 2.442785 2.442301 2.426766 2.473460 4.173316 0.000000 3.743650 1.271104 1.445802 2.894391 3.730236 1.449832 0.000000 1.393707 3.656015 2.695898 1.374379 3.573614 1.403593 2.446365 0.000000 3.528695 3.616038 1.383649 1.337798 1.377591 2.795812 2.489383 2.307619 0.000000 2.966292 2.968281 3.826294 3.858467 5.685542 1.512436 2.548622 2.566456 4.307966 0.000000 5.109749 2.484702 1.024308 3.315724 2.620578 3.337001 2.089675 3.720052 2.116200 4.626365 0.000000 3.013133 3.725480 4.484036 4.244364 6.189526 2.192060 3.294774 2.933827 4.835981 1.108879 5.307929 0.000000 4.036276 2.472983 3.999487 4.608395 6.138105 2.135004 2.567395 3.442323 4.787399 1.102607 4.608649 1.780655 0.000000 3.016265 3.722251 4.483403 4.246578 6.190958 2.192279 3.293144 2.935910 4.837167 1.108886 5.306572 1.799082 1.780752 0.000000 5.568691 4.851496 2.630338 3.275072 1.015609 4.799400 4.074238 4.415437 2.112989 6.297221 2.460199 6.851367 6.605797 6.853432 0.000000 4.668742 5.607314 3.281524 2.489185 1.017511 4.726375 4.531723 3.854689 2.047695 6.213100 3.627563 6.638592 6.795383 6.640682 1.760825 0.000000 0.991521 4.885714 4.572943 3.153811 5.472169 2.483582 3.920250 1.967218 4.264429 2.452012 5.582451 2.353494 3.554268 2.356537 6.359060 5.594574 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H7N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.053549"
                                 y3="-2.375473"
                                 z3="-0.001036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.849787"
                                 y3="2.491732"
                                 z3="-0.000746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.048369"
                                 y3="1.127846"
                                 z3="-0.000831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.956977"
                                 y3="-1.255686"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.031976"
                                 y3="-0.185497"
                                 z3="0.000534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.133755"
                                 y3="0.065995"
                                 z3="0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.38614"
                                 y3="1.308205"
                                 z3="-0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.412355"
                                 y3="-1.13802"
                                 z3="-0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.656182"
                                 y3="-0.115153"
                                 z3="0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.644928"
                                 y3="0.127804"
                                 z3="0.001537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.585746"
                                 y3="1.999874"
                                 z3="-0.001519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.089715"
                                 y3="-0.345536"
                                 z3="0.900273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.950675"
                                 y3="1.187167"
                                 z3="0.004605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.09134"
                                 y3="-0.340951"
                                 z3="-0.898803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.631917"
                                 y3="0.633961"
                                 z3="0.005019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.442274"
                                 y3="-1.116616"
                                 z3="0.000578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.03679"
                                 y3="-2.247596"
                                 z3="-0.001088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.07240000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h7,10H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:17OO1NN2NC3C3C3C3CHHHHHHH/rB:;;;;;s2s3s6;s1s4s6;s3s4s5;s6;s3;s10;s10;s10;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8031577 1.3155730 0.7643783</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= 2775 NPrTT= 14427 LenC2= 2666 LenP2D= 9747.</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= 114 RedAO= T EigKep= 1.99D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17.</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">-508.573153890487</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.621938717175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048784826688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.679483213967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057544496792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.226399208034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.453084005933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.813255899728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.586856691694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.834616689218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021360789489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840310813319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005694124102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840786146839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000475333519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840803284821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017137983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840807241185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003956363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840743387099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063854086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840743121741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000265358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840743552384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000430643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840743561734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840743581155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840743582077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840743582162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840743582170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.840743582175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-508.840743582</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">5.066056525196e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.238481368671e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.988895231529e+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=22505517.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59128 IEndB=       59128 NGot=   939524096 MDV=   917977679</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977679 LenY=   917964242</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=   6555 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 939523808 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=22498445.</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= 6555 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 2.60D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 9.61D+01 1.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 4.30D-01 9.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 1.99D-04 2.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 1.86D-08 2.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 3.56D-12 2.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 5.14D-16 4.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 254 with 54 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 83.94 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">115.247 1.202 97.040 -0.008 0.003 39.544</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">205.034 17.302 236.056 -0.015 0.007 58.339</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">PT405.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T15:37:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-18.80239 -18.72866 -14.05947 -14.04467 -13.99993 -10.04068 -10.00659 -10.00477 -9.91461 -9.89926 -0.99076 -0.95732 -0.92296 -0.84510 -0.83238 -0.72678 -0.65026 -0.61112 -0.59052 -0.54182 -0.51902 -0.49788 -0.47249 -0.45039 -0.42477 -0.37882 -0.36716 -0.35598 -0.35033 -0.33992 -0.33271 -0.32391 -0.24904 -0.24552 -0.23726 -0.20776 -0.18779</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.05488 -0.02559 0.02457 0.02994 0.06697 0.07830 0.08614 0.10747 0.13528 0.14240 0.15479 0.16570 0.19110 0.19597 0.20396 0.22448 0.23899 0.24782 0.27117 0.29053 0.30663 0.31246 0.32504 0.34274 0.34686 0.35587 0.36295 0.36906 0.40692 0.41456 0.44894 0.45944 0.48479 0.49638 0.50798 0.52948 0.53888 0.56218 0.56923 0.66182 0.66556 0.69637 0.72020 0.72572 0.75477 0.79019 0.79181 0.79771 0.83084 0.86280 0.87941 0.90719 0.92687 0.94556 0.99511 1.01628 1.05752 1.06145 1.07467 1.13556 1.15515 1.26566 1.29613 1.37636 1.42527 1.66334 1.76008 22.29417 22.40998 22.53059 22.61601 22.69169 31.41413 31.46313 31.52966 41.49850 41.57972</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N N C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.387310 -0.278515 -0.410727 -0.051502 -0.617033 0.053824 0.123324 0.092239 0.188716 -0.833846 0.326586 0.226662 0.293412 0.226926 0.321004 0.354300 0.371940</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O N N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.015370 -0.278515 -0.084140 -0.051502 0.058271 0.053824 0.123324 0.092239 0.188716 -0.086845</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.22512206e+00 -1.08409414e-01 3.90924551e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.15247439e+02 1.20202075e+00 9.70403039e+01 -8.25160577e-03 2.61599393e-03 3.95439543e+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">-8.3705 -7.6834 -3.2841 -0.0007 -0.0006 -0.0005 103.9042 125.0364 171.7955</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="45">103.9037 125.0210 171.7955 198.3266 277.1757 291.6160 303.4056 315.5400 348.7256 430.6855 461.4515 515.7219 519.8798 587.4368 612.0059 631.3843 672.7758 704.6434 750.3966 754.7036 911.3921 989.4285 1034.8844 1043.0379 1098.7310 1141.1162 1204.0655 1294.3767 1307.9673 1377.4800 1406.9311 1465.5348 1489.4932 1495.8681 1553.0697 1587.5541 1623.9942 1645.9912 2952.7019 3022.9642 3089.7406 3514.4058 3558.0147 3560.7205 3709.8063</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">3.6022 1.0361 6.7014 5.7783 2.9066 1.9347 1.4975 3.4534 6.9536 1.1803 6.1517 1.1393 9.5769 3.6475 8.3824 2.0133 4.8091 2.9645 5.4060 6.7810 1.9615 3.8157 1.5272 1.4177 3.7921 4.6657 1.6462 4.2654 1.6526 2.1287 1.6959 1.2904 1.0448 3.5922 6.0504 2.0974 2.4797 3.8414 1.0392 1.0990 1.0939 1.0776 1.0463 1.0642 1.1053</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0229 0.0095 0.1165 0.1339 0.1316 0.0969 0.0812 0.2026 0.4982 0.1290 0.7718 0.1785 1.5250 0.7416 1.8498 0.4729 1.2825 0.8672 1.7935 2.2756 0.9599 2.2009 0.9637 0.9087 2.6972 3.5795 1.4062 4.2105 1.6658 2.3797 1.9778 1.6329 1.3657 4.7358 8.5983 3.1145 3.8532 6.1319 5.3384 5.9173 6.1528 7.8420 7.8037 7.9494 8.9623</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">5.2258 0.0164 3.8423 8.5920 1.2761 49.1019 56.3881 7.3392 19.0886 109.9216 2.8679 257.2305 3.2441 0.3762 3.4177 44.5050 23.4519 9.1551 10.3979 66.5384 1.3445 44.6947 2.3852 0.9594 49.3670 100.9818 177.4428 6.2017 46.0351 111.4667 16.9364 5.2233 16.8664 25.0580 158.1185 194.1449 806.4960 404.0147 43.8004 28.3011 0.8991 25.7186 128.6980 25.3366 47.5582</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 0.17 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.20 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.31 0.00 0.00 0.16 0.18 -0.08 -0.44 0.00 0.00 -0.26 -0.18 0.08 -0.44 0.00 0.00 -0.33 0.00 0.00 -0.25 0.00 0.00 0.26 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.50 -0.27 0.00 0.00 0.58 -0.03 0.51 -0.27 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.36 0.00 0.00 -0.47 0.00 0.00 0.11 0.00 0.00 0.17 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.57 -0.03 -0.04 -0.06 0.00 0.00 0.00 0.03 0.04 -0.06 0.00 0.00 0.22 0.00 0.00 0.43 0.00 0.00 -0.03 0.00 0.00 0.28 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.39 0.00 0.00 0.21 0.00 0.00 -0.19 0.00 0.00 -0.08 0.00 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</module>
