<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035282</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.5406"
                        y3="-2.3049"
                        z3="0.1388"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.2175"
                        y3="1.1381"
                        z3="-0.1972"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.4008"
                        y3="-1.1932"
                        z3="-0.1929"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.7604"
                        y3="-0.0538"
                        z3="0.1468"/>
                  <atom elementType="N" id="a5" x3="1.7506" y3="2.3123" z3="0.1118"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4316"
                        y3="0.0892"
                        z3="-0.5418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.9528"
                        y3="-0.0172"
                        z3="-0.3031"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1693"
                        y3="0.1522"
                        z3="0.7760"/>
                  <atom elementType="C" id="a9" x3="1.1382" y3="1.0919" z3="0.0275"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9822"
                        y3="-1.2146"
                        z3="0.0342"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.6420"
                        y3="0.9845"
                        z3="-1.1365"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.7654"
                        y3="-0.7806"
                        z3="-1.1180"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.6763"
                        y3="2.0403"
                        z3="-0.2816"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.2482"
                        y3="0.2243"
                        z3="0.6075"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.8565"
                        y3="1.0222"
                        z3="1.3631"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.9769"
                        y3="-0.7409"
                        z3="1.3800"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.7485"
                        y3="2.3891"
                        z3="0.2758"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.2274"
                        y3="3.1755"
                        z3="0.0131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <formula concise="C 5 H 8 N 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.0797</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/C5H8N4O/c1-2-3-7-4(6)9-5(10)8-3/h7H,2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,9,10,5,2,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:18O1NN2N2NCC3CC3C3HHHHHHHH/rB:;;;;;s2s3s6;s6;s2s4s5;s1s3s4;s6;s6;s2;s8;s8;s8;s5;s5;/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-14400.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=000035282.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035282</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 14.0030740 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 2 3 3 4 4 5 5 5 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">10 7 9 13 7 10 9 10 9 17 18 7 8 11 12 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.2294 1.3735 1.375 1.0157 1.3038 1.4017 1.3092 1.402 1.368 1.0142 1.0142 1.5017 1.5115 1.0952 1.0954 1.0944 1.0952 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="29">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 7 9 7 9 9 9 17 7 7 7 8 8 11 2 2 3 6 6 6 14 14 15 2 2 4 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">9 13 13 10 10 17 18 18 8 11 12 11 12 12 3 6 6 14 15 16 15 16 16 4 5 5 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">120.8084 119.9284 119.2629 116.4367 116.9641 121.1964 121.4893 117.3144 110.1801 109.4757 109.1122 110.2166 110.0572 107.7538 121.7028 118.674 119.6216 110.4666 111.1665 111.1667 108.1667 108.1699 107.5764 120.8564 114.9275 124.2161 118.3895 118.3793 123.2312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">9 9 13 13 7 7 13 13 10 10 7 7 10 10 9 9 17 17 18 18 8 8 11 11 12 12 7 7 7 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 2 2 2 2 2 2 2 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 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">7 7 7 7 9 9 9 9 7 7 10 10 9 9 10 10 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">3 6 3 6 4 5 4 5 2 6 1 4 2 5 1 3 2 4 2 4 2 3 2 3 2 3 14 15 16 14 15 16 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">0.1554 179.6928 -179.6108 -0.0735 -0.0482 179.9815 179.7196 -0.2507 -0.2275 -179.7605 -179.7275 0.215 0.0314 179.9989 179.8253 -0.1172 179.9909 0.0217 -0.0174 -179.9866 -89.5453 90.0019 31.8198 -148.633 149.52 -30.9328 -179.6898 60.2191 -59.5945 59.3877 -60.7035 179.483 -59.3224 -179.4136 60.7729</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">92</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2926 NPrTT= 15112 LenC2= 2817 LenP2D= 10211.</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= 116 RedAO= T EigKep= 3.37D-03 NBF= 116</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 5 out of a maximum of 92</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="48">0.00613 0.00742 0.01605 0.01794 0.02021 0.02114 0.02115 0.02197 0.02285 0.02473 0.04366 0.05591 0.05639 0.05828 0.09145 0.09270 0.12623 0.12988 0.16000 0.16000 0.16000 0.16007 0.16097 0.22004 0.22678 0.24164 0.24993 0.24996 0.25030 0.27512 0.31546 0.32484 0.34162 0.34219 0.34222 0.34266 0.34342 0.39363 0.43090 0.45037 0.45262 0.45287 0.47613 0.49160 0.51743 0.60572 0.68509 0.90888</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-6.20474950D-05 EMin= 6.12890654D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00272137 0.00000948 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000644 0.00000141 0.00000141</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="82">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="82">2.36975 2.66244 2.66493 1.93093 2.48728 2.74645 2.49813 2.71159 2.60182 1.92375 1.92211 2.86017 2.93285 2.09582 2.08308 2.08735 2.09092 2.08577 2.06028 2.09292 2.12998 2.08011 2.08077 2.03218 2.16037 2.09062 1.94999 1.92768 1.86624 1.92487 1.90992 1.88296 2.13608 2.03702 2.10947 1.92449 1.95382 1.91917 1.88500 1.89150 1.88827 2.13789 2.04574 2.09955 2.09734 2.11464 2.07119 -0.00031 3.10408 3.13960 -0.03919 -0.00197 3.13613 3.14134 -0.00374 0.00707 -3.09581 3.13728 -0.01161 -0.00284 -3.14083 -3.13949 0.00948 -3.13781 0.00037 -0.00209 3.13610 -1.56675 1.53824 0.58271 -2.59548 2.62711 -0.55107 -3.10075 1.08346 -1.01602 1.03138 -1.06760 3.11610 -1.03735 -3.13632 1.04738</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="82">-0.00196 0.00085 -0.00198 -0.00054 -0.00098 0.00162 0.00132 -0.00185 0.00075 0.00013 -0.00050 0.00015 0.00024 -0.00049 -0.00019 -0.00038 -0.00048 -0.00040 0.00042 -0.00035 -0.00007 0.00021 0.00041 -0.00033 0.00006 0.00028 -0.00024 0.00009 0.00022 0.00002 0.00000 -0.00006 -0.00040 -0.00035 0.00075 -0.00005 0.00005 0.00003 0.00001 0.00000 -0.00003 -0.00020 0.00022 -0.00003 -0.00013 0.00058 -0.00045 -0.00001 0.00003 -0.00006 -0.00001 0.00000 0.00002 0.00004 0.00007 -0.00007 -0.00009 -0.00036 0.00016 0.00010 0.00007 0.00034 -0.00018 -0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00006 -0.00005 -0.00003 0.00004 0.00006 -0.00004 -0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00007 0.00007 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="82">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="82">-0.00285 0.00345 -0.00424 -0.00136 -0.00265 0.00545 0.00196 -0.00440 0.00155 0.00053 -0.00132 0.00045 0.00124 -0.00150 -0.00034 -0.00109 -0.00148 -0.00116 0.00082 -0.00175 0.00092 0.00037 0.00164 -0.00534 0.00154 0.00379 -0.00099 0.00054 0.00235 -0.00069 -0.00088 -0.00024 -0.00103 -0.00223 0.00332 -0.00129 0.00012 -0.00054 0.00066 0.00048 0.00063 -0.00040 0.00177 -0.00136 -0.00130 0.00276 -0.00142 0.00029 0.00224 -0.00399 -0.00204 -0.00197 -0.00050 0.00242 0.00388 0.00180 -0.00011 -0.00706 -0.00236 0.00134 -0.00018 0.00552 0.00079 -0.00062 0.00081 -0.00122 0.00021 0.00245 0.00427 0.00126 0.00308 0.00261 0.00444 0.00081 0.00078 0.00027 0.00131 0.00127 0.00076 0.00255 0.00251 0.00200</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="82">-0.00285 0.00346 -0.00424 -0.00136 -0.00265 0.00545 0.00196 -0.00440 0.00155 0.00053 -0.00132 0.00045 0.00124 -0.00150 -0.00034 -0.00109 -0.00148 -0.00116 0.00082 -0.00175 0.00092 0.00037 0.00164 -0.00534 0.00155 0.00379 -0.00099 0.00054 0.00235 -0.00069 -0.00088 -0.00024 -0.00103 -0.00223 0.00332 -0.00129 0.00012 -0.00054 0.00066 0.00048 0.00063 -0.00040 0.00177 -0.00136 -0.00131 0.00275 -0.00143 0.00029 0.00224 -0.00399 -0.00204 -0.00197 -0.00050 0.00242 0.00388 0.00180 -0.00011 -0.00705 -0.00237 0.00134 -0.00017 0.00552 0.00080 -0.00062 0.00081 -0.00122 0.00021 0.00245 0.00427 0.00126 0.00308 0.00261 0.00444 0.00081 0.00078 0.00027 0.00131 0.00127 0.00076 0.00255 0.00251 0.00200</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="82">2.36690 2.66590 2.66069 1.92957 2.48464 2.75190 2.50009 2.70719 2.60337 1.92428 1.92079 2.86062 2.93409 2.09432 2.08274 2.08625 2.08943 2.08461 2.06110 2.09117 2.13090 2.08048 2.08241 2.02684 2.16191 2.09441 1.94900 1.92823 1.86859 1.92419 1.90904 1.88272 2.13505 2.03479 2.11279 1.92320 1.95394 1.91863 1.88566 1.89198 1.88890 2.13749 2.04751 2.09819 2.09603 2.11739 2.06976 -0.00002 3.10632 3.13561 -0.04123 -0.00394 3.13563 -3.13942 0.00015 0.00887 -3.09592 3.13022 -0.01398 -0.00150 -3.14101 -3.13397 0.01027 -3.13843 0.00119 -0.00331 3.13631 -1.56431 1.54252 0.58397 -2.59239 2.62973 -0.54664 -3.09994 1.08424 -1.01575 1.03268 -1.06633 3.11686 -1.03480 -3.13381 1.04939</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">0.001979 0.000517 0.008550 0.002722</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.103811e-05</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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 2 3 3 4 4 5 5 5 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">10 7 9 13 7 10 9 10 9 17 18 7 8 11 12 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.254 1.4089 1.4102 1.0218 1.3162 1.4534 1.322 1.4349 1.3768 1.018 1.0171 1.5135 1.552 1.1091 1.1023 1.1046 1.1065 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =   -0.002|-DE/DX =    0.0008|-DE/DX =   -0.002|-DE/DX =   -0.0005|-DE/DX =   -0.001|-DE/DX =    0.0016|-DE/DX =    0.0013|-DE/DX =   -0.0018|-DE/DX =    0.0007|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0004</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 7 9 7 9 9 9 17 7 7 7 8 8 11 2 2 3 6 6 6 14 14 15 2 2 4 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">9 13 13 10 10 17 18 18 8 11 12 11 12 12 3 6 6 14 15 16 15 16 16 4 5 5 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">118.0455 119.9155 122.039 119.1816 119.2192 116.4354 123.78 119.7838 111.7261 110.4481 106.9279 110.2872 109.4304 107.8858 122.3884 116.7129 120.8638 110.2652 111.9457 109.9606 108.0027 108.3748 108.1897 122.4921 117.2122 120.2953 120.1687 121.1598 118.6702</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0008|-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 =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0006|-DE/DX =   -0.0005</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">9 9 13 13 7 7 13 13 10 10 7 7 10 10 9 9 17 17 18 18 8 8 11 11 12 12 7 7 7 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 2 2 2 2 2 2 2 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="34">7 7 7 7 9 9 9 9 7 7 10 10 9 9 10 10 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">3 6 3 6 4 5 4 5 2 6 1 4 2 5 1 3 2 4 2 4 2 3 2 3 2 3 14 15 16 14 15 16 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">-0.0177 177.8508 179.886 -2.2455 -0.1127 179.6873 -180.0142 -0.2142 0.4049 -177.3769 179.7526 -0.6654 -0.1625 -179.9565 -179.8794 0.5429 -179.7831 0.0214 -0.1195 179.6851 -89.7684 88.1348 33.3869 -148.7099 150.5226 -31.5743 -177.6599 62.0777 -58.2137 59.0935 -61.169 178.5396 -59.4356 -179.698</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.5406"
                                 y3="-2.3049"
                                 z3="0.1388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.2175"
                                 y3="1.1381"
                                 z3="-0.1972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.4008"
                                 y3="-1.1932"
                                 z3="-0.1929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.7604"
                                 y3="-0.0538"
                                 z3="0.1468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.7506" y3="2.3123" z3="0.1118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4316"
                                 y3="0.0892"
                                 z3="-0.5418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.9528"
                                 y3="-0.0172"
                                 z3="-0.3031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.1693"
                                 y3="0.1522"
                                 z3="0.7760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.1382" y3="1.0919" z3="0.0275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9822"
                                 y3="-1.2146"
                                 z3="0.0342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.6420"
                                 y3="0.9845"
                                 z3="-1.1365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.7654"
                                 y3="-0.7806"
                                 z3="-1.1180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.6763"
                                 y3="2.0403"
                                 z3="-0.2816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.2482"
                                 y3="0.2243"
                                 z3="0.6075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.8565"
                                 y3="1.0222"
                                 z3="1.3631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.9769"
                                 y3="-0.7409"
                                 z3="1.3800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.7485"
                                 y3="2.3891"
                                 z3="0.2758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.2274"
                                 y3="3.1755"
                                 z3="0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.0797</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N4O/c1-2-3-7-4(6)9-5(10)8-3/h7H,2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,9,10,5,2,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:18O1NN2N2NCC3CC3C3HHHHHHHH/rB:;;;;;s2s3s6;s6;s2s4s5;s1s3s4;s6;s6;s2;s8;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8431666 1.1565661 0.7543154</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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="116">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="116">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="116">1.13248 0.85922 0.97692 0.82327 1.28188 1.12313 0.99040 0.38760 0.25235 0.35120 1.15904 0.83119 0.83036 0.68116 0.99787 1.00043 1.17269 0.10617 0.18415 0.46289 1.15977 0.83020 0.89739 0.72177 0.98333 1.07884 0.88239 0.01811 0.15380 0.26611 1.15968 0.83037 0.88705 0.70010 1.12733 0.90576 0.93408 0.29261 -0.11816 0.29997 1.15902 0.83140 0.81841 0.72071 1.00348 0.95349 1.21342 0.23864 0.14981 0.53440 1.17419 0.81420 0.72734 0.63646 0.85299 0.95405 0.90427 0.08901 0.21749 0.11026 1.17443 0.81406 0.78450 0.24642 0.93407 0.85277 0.76283 -0.06107 0.07836 0.19082 1.17420 0.81437 0.72852 0.66613 0.91622 0.93854 0.87514 0.20058 0.22868 0.12716 1.17435 0.81437 0.78501 0.12250 0.84039 0.91341 0.81079 0.18384 -0.00886 0.17014 1.17437 0.81421 0.79149 0.27016 0.87378 0.88792 0.79044 0.25022 0.13141 0.19125 0.51791 0.28294 0.51003 0.21893 0.49665 0.19502 0.51418 0.25058 0.51559 0.28176 0.51073 0.23024 0.48394 0.15714 0.49582 0.19268</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1394 10.0381 -0.5955</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.8744</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.6126 -56.8895 -59.0609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.3611 0.2306 0.0199</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2417 0.9648 -1.2066 10.3611 0.2306 0.0199</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.9173 66.7276 -3.1606 8.2329 25.5100 -2.9379 3.6364 -7.4981 -1.9311 4.4952</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1111.5515 -599.8119 -122.4098 75.4055 17.1461 76.2978 0.4057 8.0132 -2.1188 -284.6615 -218.2719 -134.2040 9.2763 6.1198 -6.3420</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.621953"
                                 y3="-2.349784"
                                 z3="0.168403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.252668"
                                 y3="1.201021"
                                 z3="-0.226359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.380938"
                                 y3="-1.183819"
                                 z3="-0.213163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.779062"
                                 y3="-0.011275"
                                 z3="0.149906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.814572"
                                 y3="2.328985"
                                 z3="0.11178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.45945"
                                 y3="0.095673"
                                 z3="-0.54458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.964554"
                                 y3="-0.010142"
                                 z3="-0.332719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.229211"
                                 y3="0.135462"
                                 z3="0.802487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.134747"
                                 y3="1.135417"
                                 z3="0.017554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.047856"
                                 y3="-1.241573"
                                 z3="0.046581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.702189"
                                 y3="0.990768"
                                 z3="-1.152768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.766479"
                                 y3="-0.795451"
                                 z3="-1.116191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.743795"
                                 y3="2.091351"
                                 z3="-0.327304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.318055"
                                 y3="0.170405"
                                 z3="0.620043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.955589"
                                 y3="1.019399"
                                 z3="1.409161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.004087"
                                 y3="-0.770105"
                                 z3="1.391989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.815929"
                                 y3="2.267781"
                                 z3="0.284606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.373495"
                                 y3="3.240287"
                                 z3="0.014074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.0797</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N4O/c1-2-3-7-4(6)9-5(10)8-3/h7H,2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,9,10,5,2,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:18O1NN2N2NCC3CC3C3HHHHHHHH/rB:;;;;;s2s3s6;s6;s2s4s5;s1s3s4;s6;s6;s2;s8;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.034632 0.000000 2.348753 2.388323 0.000000 2.343854 2.395655 2.484407 0.000000 4.683075 2.379101 4.155195 2.340840 0.000000 4.811077 2.488563 2.463158 4.296363 4.866802 0.000000 3.523502 1.408903 1.316214 2.785742 3.659595 1.513538 0.000000 5.487468 3.324718 3.299198 5.052741 5.543317 1.552000 2.537433 0.000000 3.522323 1.410219 2.780177 1.321954 1.376824 3.783559 2.417035 4.545344 0.000000 1.254018 2.780669 1.453360 1.434911 3.652532 3.799854 2.389578 4.556415 2.378755 0.000000 5.621654 2.627279 3.316609 4.773119 4.877605 1.109059 2.166490 2.198254 4.014057 4.525994 0.000000 4.829542 3.331208 2.580135 4.783292 5.679441 1.102319 2.116005 2.182211 4.498133 4.012508 1.787750 0.000000 5.056300 1.021804 3.297185 3.318670 2.606627 2.640722 2.113063 3.358455 2.135803 3.802392 2.393320 3.612094 0.000000 6.468310 4.278544 4.246063 6.117915 6.521266 2.194617 3.490892 1.104577 5.570214 5.578131 2.535128 2.520867 4.166874 0.000000 5.817626 3.164442 3.756985 5.006489 5.113966 2.217324 2.838718 1.106466 4.322138 4.795434 2.574590 3.115581 3.009390 1.788802 0.000000 5.039127 3.751625 3.102995 4.999711 5.870499 2.190091 2.777023 1.103741 4.759204 4.295421 3.109277 2.519537 4.031478 1.790803 1.790244 0.000000 4.770848 3.288670 4.730885 2.507455 1.018004 5.765001 4.456689 6.431073 2.044490 3.936788 5.843495 6.519886 3.616241 7.443469 6.011115 6.657900 0.000000 5.597718 2.619317 4.764702 3.279572 1.017136 4.989205 4.018958 5.607712 2.118370 4.493792 4.799277 5.891016 2.433004 6.495007 5.061578 6.094679 1.760561 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7810249 1.1054294 0.7251998</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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2926 NPrTT= 15112 LenC2= 2804 LenP2D= 10115.</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= 116 RedAO= T EigKep= 3.63D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18.</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">-488.622153298438</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-487.631173687521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.990979610917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.547418858975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.916245171453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.927383399947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.379964540972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.929141294928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001757894981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.910302491383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018838803545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.944065777662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033763286279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945267760983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001201983321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945305690808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037929826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945315821344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010130536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945319324594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003503250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945319327262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945319507212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945319619641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945319631666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945319632093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945319632162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945319632164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.945319632175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-488.945319632</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">4.875191461383e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.193005427053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.909280062039e+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=24055189.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60578 IEndB=       60578 NGot=  4160749568 MDV=  4137660700</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4137660700 LenY=  4137646803</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=   6786 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">-1.62857447e+00 3.94929750e+00 -2.34274864e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022020057 -0.044579733 0.004069924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019178374 0.027065173 -0.002920803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018920977 0.001207030 -0.003472225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013222131 0.018637746 0.001386691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006114031 0.010592351 0.000923423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006855938 0.003484448 -0.008867367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018389877 -0.013952743 -0.009340755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009221102 0.000699497 0.012566956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012951342 0.002416422 0.002980037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014906582 -0.010200121 0.003964391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003228864 0.006754875 -0.005477301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002262641 -0.003643788 -0.002153559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005792028 0.003082576 -0.001511513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006510274 0.000653525 0.000465849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000176456 0.005735631 0.005095499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001028302 -0.004738817 0.002063924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002670521 -0.006031639 0.000486509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000966507 0.002817566 -0.000259677</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044579733</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010976653</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957180279257</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957180444109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957216610078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036165969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957214168819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002441258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957217047481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002878662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957217046317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957217079776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957217080062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957217080121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957217080123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957217080123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-488.957217080</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.867846277570e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.172755464065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.813229655610e+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=24053901.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60578 IEndB=       60578 NGot=  4160749568 MDV=  4137660700</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4137660700 LenY=  4137646803</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=   6786 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="116">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116</array>
                     <array dataType="xsd:string" dictRef="x:label" size="116">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="116">-18.721376 -14.080978 -14.050156 -14.000020 -13.994575 -10.045646 -10.008863 -10.007296 -9.929964 -9.909045 -0.970490 -0.929127 -0.881698 -0.832195 -0.812520 -0.724943 -0.635307 -0.614035 -0.575713 -0.553721 -0.521365 -0.492615 -0.478721 -0.437876 -0.418199 -0.409488 -0.372710 -0.346356 -0.345133 -0.333865 -0.326072 -0.314253 -0.260075 -0.244766 -0.218201 -0.205830 -0.191774 -0.068705 -0.048161 0.005605 0.044063 0.062566 0.075640 0.089221 0.092763 0.116622 0.129607 0.142162 0.146918 0.159519 0.172225 0.182296 0.198028 0.226185 0.233120 0.237425 0.254155 0.260953 0.263545 0.286473 0.299709 0.310422 0.330016 0.339474 0.347402 0.362033 0.382976 0.385859 0.403299 0.440435 0.442368 0.448881 0.505395 0.516668 0.523113 0.527568 0.562592 0.593835 0.612921 0.663246 0.691750 0.709848 0.714643 0.764242 0.769682 0.792761 0.795382 0.801924 0.883074 0.895796 0.901638 0.932850 0.950776 0.990777 1.048242 1.061083 1.070420 1.083533 1.103603 1.146857 1.216246 1.312107 1.362252 1.412153 1.448544 1.672601 22.376144 22.414928 22.436656 22.576280 22.625062 31.402562 31.444119 31.511192 31.529685 41.558176</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="116">29.117299 22.044435 22.046121 22.044850 22.045310 15.958900 15.956627 15.958352 15.956739 15.957814 1.897761 2.471618 1.976340 2.152663 2.109852 1.474320 1.657876 1.820828 1.500981 1.499800 1.618838 1.749634 1.657264 1.190699 1.274539 1.056290 1.295236 1.661787 1.589773 1.759722 1.140979 1.514277 1.986388 1.779103 2.043589 2.047979 2.377730 1.946477 2.120585 1.275378 1.429454 2.305119 1.529478 1.157349 1.225740 1.481012 1.580463 1.626427 1.097719 1.641604 1.545263 1.407018 1.467357 1.578559 1.523167 1.429735 1.329320 1.354656 1.895461 1.475173 1.691231 1.963418 1.734027 1.435307 1.833170 1.979448 1.486958 2.103730 2.734979 2.331487 3.092367 2.793140 2.166243 3.048868 2.917252 2.916106 2.037513 2.079034 2.227153 2.046671 2.174539 2.338438 2.258831 2.699525 2.906794 2.637475 2.625390 2.632437 2.879855 3.038891 2.950993 2.840106 3.032257 2.503796 2.597197 2.501216 2.566909 2.589068 2.722498 2.926917 3.010645 3.284549 3.659821 3.822472 4.008395 5.108272 57.396920 57.407927 57.397430 57.401974 57.379509 80.074157 80.074147 80.073501 80.069942 105.846414</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.867846277570D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT368.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 17:27:23 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N N N C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.178444 -0.425940 0.008281 -0.018801 -0.622780 -0.480239 0.222801 -0.669538 0.194051 -0.175237 0.199153 0.271035 0.308331 0.235243 0.202648 0.259026 0.358918 0.311494</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">-10.04565 -10.00886 -10.00730 -9.92996 -9.90904 -0.97049 -0.92913 -0.88170 -0.83220 -0.81252 -0.72494 -0.63531 -0.61403 -0.57571 -0.55372 -0.52136 -0.49261 -0.47872 -0.43788 -0.41820 -0.40949 -0.37271 -0.34636 -0.34513 -0.33386 -0.32607 -0.31425 -0.26007 -0.24477 -0.21820 -0.20583 -0.19177</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.06871 -0.04816 0.00560 0.04406 0.06257 0.07564 0.08922 0.09276 0.11662 0.12961 0.14216 0.14692 0.15952 0.17223 0.18230 0.19803 0.22619 0.23312 0.23743 0.25416 0.26095 0.26355 0.28647 0.29971 0.31042 0.33002 0.33947 0.34740 0.36203 0.38298 0.38586 0.40330 0.44043 0.44237 0.44888 0.50539 0.51667 0.52311 0.52757 0.56259 0.59384 0.61292 0.66325 0.69175 0.70985 0.71464 0.76424 0.76968 0.79276 0.79538 0.80192 0.88307 0.89580 0.90164 0.93285 0.95078 0.99078 1.04824 1.06108 1.07042 1.08353 1.10360 1.14686 1.21625 1.31211 1.36225 1.41215 1.44854 1.67260 22.37614 22.41493 22.43666 22.57628 22.62506 31.40256 31.44412 31.51119 31.52969 41.55818</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="116">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="116">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="116">-18.72138 -14.08098 -14.05016 -14.00002 -13.99457 -10.04565 -10.00886 -10.00730 -9.92996 -9.90904 -0.97049 -0.92913 -0.88170 -0.83220 -0.81252 -0.72494 -0.63531 -0.61403 -0.57571 -0.55372 -0.52136 -0.49261 -0.47872 -0.43788 -0.41820 -0.40949 -0.37271 -0.34636 -0.34513 -0.33386 -0.32607 -0.31425 -0.26007 -0.24477 -0.21820 -0.20583 -0.19177 -0.06871 -0.04816 0.00560 0.04406 0.06257 0.07564 0.08922 0.09276 0.11662 0.12961 0.14216 0.14692 0.15952 0.17223 0.18230 0.19803 0.22619 0.23312 0.23743 0.25416 0.26095 0.26355 0.28647 0.29971 0.31042 0.33002 0.33947 0.34740 0.36203 0.38298 0.38586 0.40330 0.44043 0.44237 0.44888 0.50539 0.51667 0.52311 0.52757 0.56259 0.59384 0.61292 0.66325 0.69175 0.70985 0.71464 0.76424 0.76968 0.79276 0.79538 0.80192 0.88307 0.89580 0.90164 0.93285 0.95078 0.99078 1.04824 1.06108 1.07042 1.08353 1.10360 1.14686 1.21625 1.31211 1.36225 1.41215 1.44854 1.67260 22.37614 22.41493 22.43666 22.57628 22.62506 31.40256 31.44412 31.51119 31.52969 41.55818</array>
                        <matrix cols="116"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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="116">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="116">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="116">1.13255 0.85915 0.98089 0.84069 1.26353 1.10650 0.99840 0.38555 0.25979 0.35993 1.15911 0.83118 0.82730 0.71016 0.98046 0.98785 1.16366 0.12469 0.18265 0.47073 1.15982 0.83023 0.89385 0.74741 0.97089 1.07175 0.87353 0.04374 0.16524 0.27648 1.15971 0.83039 0.88439 0.71863 1.11856 0.89514 0.93363 0.31266 -0.10190 0.31391 1.15905 0.83138 0.81930 0.72515 0.99756 0.95486 1.20770 0.24269 0.15394 0.53097 1.17425 0.81422 0.72479 0.65945 0.84264 0.94801 0.89240 0.08771 0.21270 0.12090 1.17452 0.81408 0.78582 0.27149 0.92443 0.83355 0.75641 -0.06256 0.07634 0.19138 1.17426 0.81440 0.72703 0.68275 0.90560 0.93285 0.86159 0.19863 0.23021 0.13351 1.17443 0.81441 0.78548 0.14467 0.82831 0.90341 0.80072 0.16116 -0.00317 0.17350 1.17451 0.81426 0.79051 0.29540 0.84661 0.86979 0.76922 0.23842 0.11836 0.19265 0.51184 0.29035 0.50714 0.22822 0.49165 0.19700 0.50999 0.25875 0.51060 0.28502 0.50741 0.23714 0.48178 0.15758 0.49182 0.19226</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N N N C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.186971 -0.437799 -0.032937 -0.065131 -0.622597 -0.477075 0.234525 -0.660824 0.217083 -0.109735 0.197805 0.264638 0.311355 0.231262 0.204378 0.255452 0.360644 0.315927</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">-1.59789021e+00 3.84119527e+00 -2.46547058e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0614 9.7633 -0.6267</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.5930</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.1591 -56.6548 -59.4527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.0813 0.1318 -0.1079</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5964 1.1007 -1.6972 10.0813 0.1318 -0.1079</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.7014 66.0427 -2.6671 6.9989 25.5839 -2.5535 2.8188 -7.7823 -2.5654 4.7582</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1156.2321 -612.4780 -127.6367 76.7416 15.7075 78.7079 1.6873 7.9829 0.4526 -298.3372 -227.6585 -138.4316 10.3904 5.1951 -6.5778</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-488.9572171</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.583E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">0.00105</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.4434306,0.8183713,-1.2618019,7.4952086,0.09798,-0.0801911</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H8N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5978902 3.8411953 -0.2465471</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.62195344"
                        y3="-2.34978444"
                        z3="0.16840264">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.001217534 0.001593583 0.000104046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.002440494 0.000681432 0.000670167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.001554935 0.001386063 -0.000233312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000977049 -0.002567444 0.000054814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000087735 0.001505023 0.000029834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012689 0.000387671 -0.000856064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000649973 -0.001980694 0.000240094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000190388 0.000156351 0.000647825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.002684611 0.001019935 -0.000558037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.004273889 -0.000551011 -0.000017041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000058346 -0.000400783 0.000270362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000137060 0.000236321 0.000072070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000155564 -0.000541641 -0.000071766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000377023 -0.000036996 0.000027273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000135049 -0.000398592 -0.000244749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000088391 0.000336835 -0.000196676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000108381 -0.000324001 0.000040936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000120869 -0.000502053 0.000020224</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.25266777"
                        y3="1.20102063"
                        z3="-0.22635947"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.38093787"
                        y3="-1.18381871"
                        z3="-0.21316315"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.77906226"
                        y3="-0.01127515"
                        z3="0.14990576"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.81457169"
                        y3="2.32898514"
                        z3="0.11178045"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.45945028"
                        y3="0.09567265"
                        z3="-0.54457968"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.96455371"
                        y3="-0.01014185"
                        z3="-0.33271904"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.22921058"
                        y3="0.13546215"
                        z3="0.80248712"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.13474663"
                        y3="1.13541734"
                        z3="0.01755417"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.04785596"
                        y3="-1.24157275"
                        z3="0.04658141"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.7021891"
                        y3="0.99076823"
                        z3="-1.15276798"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.76647949"
                        y3="-0.79545134"
                        z3="-1.11619089"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.74379474"
                        y3="2.09135106"
                        z3="-0.32730411"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.31805527"
                        y3="0.17040525"
                        z3="0.62004255"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.95558883"
                        y3="1.01939916"
                        z3="1.40916113"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.0040866"
                        y3="-0.77010511"
                        z3="1.39198875"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.81592939"
                        y3="2.26778055"
                        z3="0.28460614"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.37349487"
                        y3="3.24028716"
                        z3="0.01407421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.0797</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8N4O/c1-2-3-7-4(6)9-5(10)8-3/h7H,2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,9,10,5,2,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:18O1NN2N2NCC3CC3C3HHHHHHHH/rB:;;;;;s2s3s6;s6;s2s4s5;s1s3s4;s6;s6;s2;s8;s8;s8;s5;s5;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035282</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H8N4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.62195"
                        y3="-2.34978"
                        z3="0.1684"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.25267"
                        y3="1.20102"
                        z3="-0.22636"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.38094"
                        y3="-1.18382"
                        z3="-0.21316"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.77906"
                        y3="-0.01128"
                        z3="0.14991"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.81457"
                        y3="2.32899"
                        z3="0.11178"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.45945"
                        y3="0.09567"
                        z3="-0.54458"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.96455"
                        y3="-0.01014"
                        z3="-0.33272"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.22921"
                        y3="0.13546"
                        z3="0.80249"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.13475"
                        y3="1.13542"
                        z3="0.01755"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.04786"
                        y3="-1.24157"
                        z3="0.04658"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.70219"
                        y3="0.99077"
                        z3="-1.15277"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.76648"
                        y3="-0.79545"
                        z3="-1.11619"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.7438"
                        y3="2.09135"
                        z3="-0.3273"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.31806"
                        y3="0.17041"
                        z3="0.62004"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.95559"
                        y3="1.0194"
                        z3="1.40916"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.00409"
                        y3="-0.77011"
                        z3="1.39199"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.81593"
                        y3="2.26778"
                        z3="0.28461"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.3735"
                        y3="3.24029"
                        z3="0.01407"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <formula concise="C 5 H 8 N 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.0797</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/C5H8N4O/c1-2-3-7-4(6)9-5(10)8-3/h7H,2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,9,10,5,2,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:18O1NN2N2NCC3CC3C3HHHHHHHH/rB:;;;;;s2s3s6;s6;s2s4s5;s1s3s4;s6;s6;s2;s8;s8;s8;s5;s5;/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-15041.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=000035282-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000035282</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 14.0030740 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.004247 0.001049 0.029371 0.012950</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.733788e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">515.6906636279</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">116</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.621953"
                                 y3="-2.349784"
                                 z3="0.168403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.252668"
                                 y3="1.201021"
                                 z3="-0.226359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.380938"
                                 y3="-1.183819"
                                 z3="-0.213163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.779062"
                                 y3="-0.011275"
                                 z3="0.149906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.814572"
                                 y3="2.328985"
                                 z3="0.11178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.45945"
                                 y3="0.095673"
                                 z3="-0.54458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.964554"
                                 y3="-0.010142"
                                 z3="-0.332719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.229211"
                                 y3="0.135462"
                                 z3="0.802487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.134747"
                                 y3="1.135417"
                                 z3="0.017554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.047856"
                                 y3="-1.241573"
                                 z3="0.046581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.702189"
                                 y3="0.990768"
                                 z3="-1.152768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.766479"
                                 y3="-0.795451"
                                 z3="-1.116191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.743795"
                                 y3="2.091351"
                                 z3="-0.327304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.318055"
                                 y3="0.170405"
                                 z3="0.620043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.955589"
                                 y3="1.019399"
                                 z3="1.409161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.004087"
                                 y3="-0.770105"
                                 z3="1.391989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.815929"
                                 y3="2.267781"
                                 z3="0.284606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.373495"
                                 y3="3.240287"
                                 z3="0.014074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.0797</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N4O/c1-2-3-7-4(6)9-5(10)8-3/h7H,2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,9,10,5,2,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:18O1NN2N2NCC3CC3C3HHHHHHHH/rB:;;;;;s2s3s6;s6;s2s4s5;s1s3s4;s6;s6;s2;s8;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.034632 0.000000 2.348753 2.388324 0.000000 2.343854 2.395655 2.484407 0.000000 4.683075 2.379101 4.155195 2.340840 0.000000 4.811076 2.488563 2.463158 4.296363 4.866801 0.000000 3.523502 1.408904 1.316214 2.785742 3.659595 1.513538 0.000000 5.487468 3.324718 3.299198 5.052741 5.543317 1.552000 2.537433 0.000000 3.522322 1.410219 2.780178 1.321954 1.376824 3.783558 2.417036 4.545345 0.000000 1.254017 2.780670 1.453360 1.434912 3.652532 3.799854 2.389578 4.556415 2.378755 0.000000 5.621653 2.627279 3.316609 4.773119 4.877606 1.109058 2.166489 2.198254 4.014057 4.525994 0.000000 4.829541 3.331208 2.580135 4.783291 5.679440 1.102319 2.116004 2.182211 4.498132 4.012507 1.787750 0.000000 5.056300 1.021804 3.297185 3.318670 2.606627 2.640722 2.113063 3.358455 2.135804 3.802392 2.393320 3.612093 0.000000 6.468309 4.278544 4.246062 6.117914 6.521266 2.194617 3.490891 1.104576 5.570215 5.578131 2.535129 2.520868 4.166873 0.000000 5.817625 3.164442 3.756984 5.006489 5.113966 2.217324 2.838718 1.106466 4.322138 4.795434 2.574590 3.115581 3.009389 1.788802 0.000000 5.039126 3.751626 3.102996 4.999711 5.870500 2.190091 2.777023 1.103741 4.759205 4.295422 3.109277 2.519537 4.031478 1.790802 1.790243 0.000000 4.770848 3.288670 4.730885 2.507456 1.018003 5.765000 4.456689 6.431073 2.044490 3.936788 5.843495 6.519885 3.616241 7.443469 6.011115 6.657900 0.000000 5.597718 2.619317 4.764702 3.279572 1.017137 4.989204 4.018958 5.607712 2.118370 4.493792 4.799277 5.891016 2.433004 6.495007 5.061579 6.094679 1.760560 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H8N4O</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="-1.605565"
                                 y3="2.497327"
                                 z3="0.146963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.136893"
                                 y3="-1.121712"
                                 z3="-0.233373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.350326"
                                 y3="1.257033"
                                 z3="-0.243931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.84622"
                                 y3="0.165866"
                                 z3="0.152078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.965627"
                                 y3="-2.171873"
                                 z3="0.136347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.37826"
                                 y3="-0.098964"
                                 z3="-0.584381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.890397"
                                 y3="0.06219"
                                 z3="-0.358354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.160193"
                                 y3="-0.154088"
                                 z3="0.755114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.244663"
                                 y3="-1.004298"
                                 z3="0.02399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.072694"
                                 y3="1.368226"
                                 z3="0.029755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.582508"
                                 y3="-1.007636"
                                 z3="-1.186549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.710886"
                                 y3="0.775396"
                                 z3="-1.167444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.594846"
                                 y3="-2.029923"
                                 z3="-0.330915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.245123"
                                 y3="-0.229621"
                                 z3="0.561958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.861575"
                                 y3="-1.022144"
                                 z3="1.37283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.973726"
                                 y3="0.76425"
                                 z3="1.338321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.962295"
                                 y3="-2.073314"
                                 z3="0.31875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.558404"
                                 y3="-3.099222"
                                 z3="0.04275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.0797</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N4O/c1-2-3-7-4(6)9-5(10)8-3/h7H,2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,9,10,5,2,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:18O1NN2N2NCC3CC3C3HHHHHHHH/rB:;;;;;s2s3s6;s6;s2s4s5;s1s3s4;s6;s6;s2;s8;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7810250 1.1054294 0.7251998</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= 2926 NPrTT= 15112 LenC2= 2804 LenP2D= 10115.</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= 116 RedAO= T EigKep= 3.63D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18.</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">-488.649676636200</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-487.641587883543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.008088752656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.504861124070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.863273240527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.938681942241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.433820818171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.936729097359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001952844882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.920294728906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016434368453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.956190853645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035896124739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957102048030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000911194385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957156755760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054707729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957168791619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012035860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957218013267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049221648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957217969653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957218170974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957218287949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957218301441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957218302069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957218302258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957218302259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.957218302261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-488.957218302</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">4.867846131892e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.172755516376e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.813230212566e+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=24054093.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60770 IEndB=       60770 NGot=  4160749568 MDV=  4137660508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4137660508 LenY=  4137646611</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=   6786 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 4160749268 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=24047277.</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= 6786 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 2.63D+02 8.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 8.42D+01 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 3.09D-01 8.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 1.01D-04 1.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 1.39D-08 1.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 1.23D-12 2.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 3.22D-16 2.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 261 with 57 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 85.37 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">98.483 -4.385 108.482 -4.464 1.285 49.140</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">156.550 -32.157 257.669 -13.867 8.149 74.765</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">PT317.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 17:28:21 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-18.72138 -14.08097 -14.05016 -14.00002 -13.99458 -10.04565 -10.00886 -10.00729 -9.92996 -9.90904 -0.97049 -0.92913 -0.88170 -0.83219 -0.81252 -0.72494 -0.63531 -0.61403 -0.57571 -0.55372 -0.52136 -0.49261 -0.47872 -0.43787 -0.41820 -0.40949 -0.37271 -0.34636 -0.34513 -0.33386 -0.32607 -0.31425 -0.26008 -0.24476 -0.21820 -0.20583 -0.19177</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.06870 -0.04816 0.00560 0.04406 0.06257 0.07564 0.08922 0.09276 0.11663 0.12961 0.14218 0.14692 0.15952 0.17223 0.18230 0.19805 0.22620 0.23314 0.23746 0.25416 0.26096 0.26355 0.28648 0.29972 0.31043 0.33003 0.33949 0.34740 0.36203 0.38298 0.38586 0.40330 0.44044 0.44237 0.44888 0.50538 0.51667 0.52312 0.52757 0.56258 0.59384 0.61293 0.66325 0.69176 0.70985 0.71464 0.76424 0.76967 0.79276 0.79539 0.80192 0.88308 0.89580 0.90164 0.93285 0.95078 0.99079 1.04824 1.06109 1.07042 1.08353 1.10361 1.14688 1.21625 1.31211 1.36230 1.41216 1.44855 1.67261 22.37614 22.41493 22.43666 22.57628 22.62507 31.40256 31.44412 31.51119 31.52969 41.55818</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N N N C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.186972 -0.437878 -0.032966 -0.065168 -0.622634 -0.477027 0.234529 -0.660824 0.217194 -0.109698 0.197793 0.264633 0.311351 0.231261 0.204375 0.255451 0.360650 0.315932</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 N N N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.186972 -0.126528 -0.032966 -0.065168 0.053947 -0.014601 0.234529 0.030263 0.217194 -0.109698</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">1.45709037e+00 -3.89798576e+00 -2.26581210e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.84831806e+01 -4.38492331e+00 1.08482327e+02 -4.46446773e+00 1.28486362e+00 4.91401696e+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">-3.1747 0.0004 0.0007 0.0013 13.6464 16.2246 48.4527 83.6512 117.6304</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="48">46.3694 83.4338 117.6206 190.8703 210.6336 280.7078 289.9856 303.9380 348.8974 504.1533 524.2465 537.6098 562.2311 593.0302 607.7201 675.5972 710.3666 777.4097 780.8273 833.8763 919.2936 945.8367 968.7791 1056.7914 1061.8776 1091.3031 1152.8711 1217.3901 1275.5682 1315.8175 1364.5770 1391.4600 1405.0933 1464.2088 1476.7640 1486.6515 1580.4619 1600.6844 1606.1910 1662.2722 2982.8362 2985.9911 3069.7086 3089.9359 3099.6732 3531.7857 3543.9996 3695.4921</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">2.5844 5.5102 4.4914 6.8358 1.1570 1.1082 3.7796 2.1597 3.6610 5.3640 8.5068 1.1459 4.4004 1.1670 6.7260 6.5761 7.6326 1.8859 3.2146 4.1088 4.5305 2.5983 2.8428 2.6710 1.6380 2.1809 3.0995 1.7418 1.3180 1.4055 2.7983 1.4817 2.9381 1.0827 1.0490 1.0688 2.3764 7.7206 1.8887 4.6842 1.0428 1.0597 1.0972 1.0974 1.1011 1.0777 1.0465 1.1050</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0033 0.0226 0.0366 0.1467 0.0302 0.0514 0.1873 0.1175 0.2626 0.8033 1.3775 0.1951 0.8195 0.2418 1.4636 1.7685 2.2693 0.6716 1.1547 1.6833 2.2558 1.3695 1.5720 1.7576 1.0882 1.5303 2.4272 1.5210 1.2635 1.4338 3.0700 1.6902 3.4176 1.3676 1.3479 1.3917 3.4973 11.6551 2.8708 7.6258 5.4666 5.5666 6.0918 6.1733 6.2331 7.9201 7.7440 8.8913</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">2.9932 1.5397 0.0530 0.8170 1.0163 63.6971 1.9532 2.8042 0.5691 0.8039 1.1924 296.0914 0.1885 64.8220 4.8943 9.4933 1.4863 5.9979 16.9693 1.3046 45.3268 7.6962 13.9811 5.7823 48.5563 25.2635 18.7296 77.4598 18.9960 4.7400 57.8217 45.6709 78.9680 7.1865 17.7062 10.5591 144.0228 738.2919 303.6200 248.9303 35.1975 26.2994 13.5487 25.2182 23.5124 19.7144 83.6095 44.7519</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.08 0.00 0.06 -0.04 -0.05 -0.02 0.04 -0.06 0.03 0.00 0.01 0.00 -0.08 0.01 -0.07 -0.01 -0.11 0.00 0.00 -0.08 0.01 0.03 0.28 0.00 -0.04 -0.01 -0.03 0.04 -0.02 0.03 0.00 -0.26 0.24 -0.04 -0.26 -0.24 -0.07 -0.07 -0.05 0.03 0.26 -0.01 0.06 0.44 0.23 0.01 0.43 -0.25 -0.08 0.04 -0.07 -0.11 0.00 -0.09 0.03 0.00 0.23 0.06 0.00 0.36 -0.05 0.00 -0.23 -0.06 0.00 -0.27 -0.02 0.00 -0.06 -0.01 0.01 -0.02 0.00 0.00 0.04 0.07 -0.01 -0.06 -0.01 0.00 0.01 -0.02 0.00 -0.05 -0.03 0.02 -0.05 -0.05 0.03 -0.02 0.12 -0.01 0.71 0.06 0.00 -0.13 0.12 -0.03 -0.06 0.09 -0.03 -0.03 -0.06 0.01 -0.27 -0.03 0.00 -0.11 0.08 0.00 0.19 0.02 0.00 -0.12 -0.01 0.00 -0.24 0.04 0.00 0.02 0.06 -0.01 0.12 0.02 0.00 -0.01 0.00 0.00 -0.20 -0.28 0.03 0.17 0.04 0.00 -0.01 0.04 0.00 -0.02 0.13 -0.02 0.05 0.12 -0.01 0.04 0.03 0.00 -0.04 -0.23 0.00 0.42 -0.44 0.05 0.13 -0.40 0.05 0.09 0.08 -0.01 0.22 0.05 0.00 0.02 -0.01 0.00 -0.13 0.05 0.00 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               <property>
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                        z3="-0.213163"/>
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                        id="a4"
                        x3="1.779062"
                        y3="-0.011275"
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                        id="a5"
                        x3="1.814572"
                        y3="2.328985"
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                        x3="-2.45945"
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                        z3="-0.54458"/>
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                        id="a8"
                        x3="-3.229211"
                        y3="0.135462"
                        z3="0.802487"/>
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                        x3="1.134747"
                        y3="1.135417"
                        z3="0.017554"/>
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                        id="a10"
                        x3="1.047856"
                        y3="-1.241573"
                        z3="0.046581"/>
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                        id="a11"
                        x3="-2.702189"
                        y3="0.990768"
                        z3="-1.152768"/>
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                        id="a12"
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                        z3="-1.116191"/>
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                        id="a13"
                        x3="-0.743795"
                        y3="2.091351"
                        z3="-0.327304"/>
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                        id="a14"
                        x3="-4.318055"
                        y3="0.170405"
                        z3="0.620043"/>
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                        id="a15"
                        x3="-2.955589"
                        y3="1.019399"
                        z3="1.409161"/>
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                        id="a16"
                        x3="-3.004087"
                        y3="-0.770105"
                        z3="1.391989"/>
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                        id="a17"
                        x3="2.815929"
                        y3="2.267781"
                        z3="0.284606"/>
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                        id="a18"
                        x3="1.373495"
                        y3="3.240287"
                        z3="0.014074"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.0797</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8N4O/c1-2-3-7-4(6)9-5(10)8-3/h7H,2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,9,10,5,2,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:18O1NN2N2NCC3CC3C3HHHHHHHH/rB:;;;;;s2s3s6;s6;s2s4s5;s1s3s4;s6;s6;s2;s8;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
