<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249142</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.84202"
                        y3="-2.73998"
                        z3="0.00144"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.66958"
                        y3="1.31886"
                        z3="-0.00071"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.43393"
                        y3="-0.8334"
                        z3="0.00008"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.72159"
                        y3="1.17403"
                        z3="-0.00091"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.94465"
                        y3="-0.04148"
                        z3="-0.00062"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.94327"
                        y3="0.68722"
                        z3="0.00059"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.48698"
                        y3="0.47215"
                        z3="-0.00056"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.02307"
                        y3="-0.66435"
                        z3="0.00146"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.10918"
                        y3="1.61306"
                        z3="0.00079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.83402"
                        y3="-1.5355"
                        z3="0.00113"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91839"
                        y3="0.49528"
                        z3="-0.00092"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.60677"
                        y3="2.33164"
                        z3="-0.00139"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.9787"
                        y3="-1.18779"
                        z3="0.00248"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.13041"
                        y3="2.26126"
                        z3="0.8906"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.06492"
                        y3="1.05955"
                        z3="0.00203"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.13187"
                        y3="2.25979"
                        z3="-0.89006"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.76086"
                        y3="2.19197"
                        z3="-0.00364"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
               </bondArray>
               <formula concise="C6H6N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0904</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/C6H6N4O/c1-4-2-5(11)10-6(9-4)8-3-7/h2,8-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,10,7,5,4,2,3,1/CRV:2.3,3.2,4.3,5.3,6.3,7.1,10.2,11.1/rA:17O1NN2NN1C3C3C3CC3C2HHHHHH/rB:;;;;s2;s2s3s4;s6;s6;s1s3s8;s4s5;s2;s8;s9;s9;s9;s4;/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-27325.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=000249142.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249142</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 2 2 3 3 4 4 4 5 6 6 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">10 6 7 12 7 10 7 11 17 11 8 9 10 13 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.2045 1.4217 1.4334 1.0147 1.3066 1.4494 1.4202 1.3759 1.0187 1.1582 1.3539 1.4888 1.474 1.0896 1.1011 1.1045 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">6 6 7 7 7 7 11 2 2 8 2 2 3 6 6 10 6 6 6 14 14 15 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">2 2 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">7 12 12 10 11 17 17 8 9 9 3 4 4 10 13 13 14 15 16 15 16 16 3 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">117.4149 119.9262 122.6589 121.3018 120.8224 121.8277 117.3498 119.7567 115.1696 125.0737 123.8805 114.174 121.9455 122.849 122.0909 115.0601 112.4145 111.4703 112.4133 106.1074 107.9182 106.107 119.3555 125.8475 114.797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.9482</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0173</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">7 7 12 12 6 6 12 12 10 10 7 7 11 11 17 17 2 2 9 9 2 2 2 8 8 8 6 6 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">6 6 6 6 7 7 7 7 7 7 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">8 9 8 9 3 4 3 4 2 4 1 8 2 3 2 3 10 13 10 13 14 15 16 14 15 16 1 3 1 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">-0.021 179.982 179.9983 0.0013 0.0321 -179.9564 -179.9877 0.0237 -0.0199 179.9678 179.9859 -0.0026 -179.9949 0.0163 -0.1592 179.852 -0.0003 179.999 179.9964 -0.0043 -60.994 -179.988 61.0193 119.0092 0.0152 -118.9776 -179.975 0.0127 0.0256 -179.9867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">84</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2905 LenP2D= 10486.</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= 122 RedAO= T EigKep= 2.27D-03 NBF= 122</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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 84</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="45">0.00914 0.01168 0.01323 0.01424 0.01425 0.01528 0.01630 0.01774 0.01945 0.02203 0.03279 0.04895 0.04918 0.07151 0.07399 0.11917 0.15464 0.16000 0.16013 0.16034 0.16063 0.16274 0.21936 0.23687 0.24030 0.24924 0.25083 0.25767 0.29948 0.33247 0.33489 0.33563 0.33612 0.34863 0.35678 0.38194 0.41469 0.43914 0.44542 0.45237 0.49474 0.51318 0.61081 0.85413 1.20116</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.99764454D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00198351 0.00000810 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000808 0.00000169 0.00000169</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="74">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="74">2.38312 2.66554 2.64389 1.93082 2.47249 2.72556 2.67858 2.56588 1.93230 2.26094 2.59774 2.84929 2.79696 2.06385 2.09168 2.07896 2.09167 2.07763 2.07717 2.12839 2.08439 2.13695 2.09541 2.05083 2.06313 2.02661 2.19345 2.18674 1.99855 2.09790 2.13077 2.10106 2.05136 1.94533 1.92235 1.94521 1.88281 1.88297 1.88279 2.11023 2.14917 2.02370 3.19153 3.14178 0.00170 -3.13935 -3.14148 0.00066 -0.00216 3.13966 3.14106 -0.00030 -0.00149 3.13986 3.13330 0.00512 3.14126 -0.00011 -0.00043 3.14139 0.00221 -3.14020 -3.13999 0.00079 -1.05244 3.14153 1.05241 2.08975 0.00053 -2.08858 -3.13344 -0.00559 0.00895 3.13680</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="74">-0.00036 0.00013 0.00003 0.00000 -0.00016 0.00000 -0.00025 0.00014 -0.00003 -0.00027 -0.00019 -0.00010 0.00025 0.00005 0.00003 0.00007 0.00004 0.00002 -0.00004 0.00002 0.00010 -0.00011 0.00011 0.00000 -0.00002 -0.00011 0.00013 -0.00004 0.00002 0.00002 0.00002 0.00008 -0.00010 -0.00001 0.00006 0.00006 -0.00005 -0.00001 -0.00005 0.00014 -0.00004 -0.00009 0.00003 -0.00002 -0.00006 -0.00008 0.00001 -0.00001 0.00009 0.00006 0.00001 -0.00001 0.00012 0.00015 0.00044 -0.00033 0.00000 -0.00002 -0.00001 -0.00004 -0.00017 -0.00012 -0.00014 -0.00009 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00043 0.00036 -0.00047 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="74">0.00008 -0.00052 -0.00056 0.00014 0.00014 0.00082 0.00070 -0.00048 0.00016 0.00068 0.00076 0.00039 -0.00058 -0.00013 0.00000 -0.00040 0.00000 -0.00019 0.00043 -0.00023 0.00002 0.00039 -0.00034 -0.00005 0.00037 0.00018 -0.00055 0.00021 -0.00082 0.00060 -0.00012 -0.00054 0.00066 -0.00036 -0.00049 -0.00027 0.00061 -0.00005 0.00063 -0.00018 0.00051 -0.00028 -0.00006 -0.00024 -0.00142 -0.00185 0.00021 -0.00022 0.00180 0.00151 0.00011 -0.00018 0.00123 0.00153 0.00722 -0.00422 0.00022 -0.00006 -0.00036 -0.00063 -0.00181 -0.00115 -0.00133 -0.00067 0.00044 0.00023 -0.00006 -0.00003 -0.00024 -0.00053 -0.00713 0.00460 -0.00777 0.00396</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="74">-0.00020 0.00090 0.00079 -0.00021 -0.00010 -0.00130 -0.00109 0.00074 -0.00024 -0.00109 -0.00114 -0.00066 0.00090 0.00016 -0.00001 0.00058 -0.00001 0.00022 -0.00057 0.00036 0.00008 -0.00068 0.00063 0.00005 -0.00047 -0.00041 0.00088 -0.00036 0.00111 -0.00075 0.00017 0.00097 -0.00114 0.00051 0.00073 0.00054 -0.00099 0.00008 -0.00098 0.00040 -0.00073 0.00037 0.00022 0.00020 -0.00030 -0.00046 0.00010 -0.00006 0.00036 0.00056 -0.00005 0.00015 0.00038 0.00017 0.00171 -0.00109 -0.00038 -0.00019 0.00011 0.00030 -0.00047 -0.00033 -0.00029 -0.00015 -0.00034 0.00008 0.00048 -0.00052 -0.00009 0.00030 -0.00172 0.00115 -0.00186 0.00102</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="74">-0.00012 0.00037 0.00023 -0.00007 0.00004 -0.00048 -0.00039 0.00026 -0.00008 -0.00041 -0.00039 -0.00027 0.00031 0.00004 -0.00002 0.00018 0.00000 0.00002 -0.00015 0.00012 0.00010 -0.00029 0.00029 0.00000 -0.00010 -0.00023 0.00033 -0.00014 0.00029 -0.00015 0.00005 0.00043 -0.00048 0.00015 0.00024 0.00027 -0.00038 0.00003 -0.00035 0.00022 -0.00022 0.00009 0.00016 -0.00004 -0.00172 -0.00231 0.00031 -0.00028 0.00216 0.00207 0.00006 -0.00003 0.00161 0.00171 0.00895 -0.00531 -0.00016 -0.00025 -0.00025 -0.00033 -0.00228 -0.00148 -0.00162 -0.00082 0.00009 0.00031 0.00042 -0.00055 -0.00033 -0.00022 -0.00885 0.00575 -0.00963 0.00498</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="74">2.38301 2.66591 2.64412 1.93076 2.47253 2.72508 2.67819 2.56615 1.93223 2.26053 2.59735 2.84902 2.79727 2.06388 2.09167 2.07914 2.09167 2.07765 2.07702 2.12851 2.08449 2.13665 2.09570 2.05083 2.06303 2.02638 2.19378 2.18659 1.99885 2.09775 2.13082 2.10149 2.05088 1.94548 1.92260 1.94547 1.88243 1.88300 1.88244 2.11044 2.14895 2.02379 3.19168 3.14174 -0.00002 3.14152 -3.14116 0.00038 -0.00001 -3.14146 3.14112 -0.00033 0.00012 3.14156 -3.14094 -0.00019 3.14110 -0.00036 -0.00067 3.14105 -0.00006 3.14151 3.14158 -0.00003 -1.05235 -3.14134 1.05284 2.08920 0.00020 -2.08881 3.14089 0.00017 -0.00068 -3.14140</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">0.000474 0.000149 0.009859 0.001984</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.187150e-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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 2 2 3 3 4 4 4 5 6 6 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">10 6 7 12 7 10 7 11 17 11 8 9 10 13 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.2611 1.4105 1.3991 1.0217 1.3084 1.4423 1.4174 1.3578 1.0225 1.1964 1.3747 1.5078 1.4801 1.0921 1.1069 1.1001 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">6 6 7 7 7 7 11 2 2 8 2 2 3 6 6 10 6 6 6 14 14 15 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">2 2 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">7 12 12 10 11 17 17 8 9 9 3 4 4 10 13 13 14 15 16 15 16 16 3 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">119.0392 119.0131 121.9477 119.4268 122.4379 120.058 117.5041 118.2087 116.1159 125.6754 125.2907 114.5086 120.2007 122.0841 120.3818 117.534 111.4591 110.1427 111.4521 107.877 107.8863 107.8761 120.9071 123.1385 115.9497</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-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 =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.861</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 7 12 12 6 6 12 12 10 10 7 7 11 11 17 17 2 2 9 9 2 2 2 8 8 8 6 6 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">6 6 6 6 7 7 7 7 7 7 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">8 9 8 9 3 4 3 4 2 4 1 8 2 3 2 3 10 13 10 13 14 15 16 14 15 16 1 3 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">0.0971 180.1286 -179.9934 0.0381 -0.124 -180.1107 179.9693 -0.0174 -0.0855 179.9005 -180.4751 0.2932 179.9811 -0.0063 -0.0244 179.9881 0.1268 180.0801 180.092 0.0453 -60.3003 -180.0036 60.2989 119.7338 0.0305 -119.667 180.4672 -0.3201 0.5126</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.842019"
                                 y3="-2.739984"
                                 z3="0.001442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.669579"
                                 y3="1.318858"
                                 z3="-0.000707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.433929"
                                 y3="-0.833396"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.721586"
                                 y3="1.174032"
                                 z3="-0.000908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.94465"
                                 y3="-0.041483"
                                 z3="-0.000624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.943265"
                                 y3="0.687217"
                                 z3="0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.486981"
                                 y3="0.472151"
                                 z3="-0.000556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.02307"
                                 y3="-0.664345"
                                 z3="0.001463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.109175"
                                 y3="1.613059"
                                 z3="0.000791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.834016"
                                 y3="-1.5355"
                                 z3="0.001133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.918393"
                                 y3="0.49528"
                                 z3="-0.000919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.606772"
                                 y3="2.331638"
                                 z3="-0.001391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.978703"
                                 y3="-1.187792"
                                 z3="0.00248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.130407"
                                 y3="2.261262"
                                 z3="0.890603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.064924"
                                 y3="1.059547"
                                 z3="0.00203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.131866"
                                 y3="2.259786"
                                 z3="-0.890064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.760856"
                                 y3="2.19197"
                                 z3="-0.003643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                        </bondArray>
                        <formula concise="C6H6N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0904</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)8-3-7/h2,8-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,10,7,5,4,2,3,1/CRV:2.3,3.2,4.3,5.3,6.3,7.1,10.2,11.1/rA:17O1NN2NN1C3C3C3CC3C2HHHHHH/rB:;;;;s2;s2s3s4;s6;s6;s1s3s8;s4s5;s2;s8;s9;s9;s9;s4;/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"
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                  </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="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="122">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="122">1.13245 0.85921 0.97622 0.82686 1.33156 1.08296 0.99455 0.42451 0.18870 0.34683 1.15912 0.83121 0.82140 0.74700 0.96553 0.97616 1.17751 0.12389 0.18609 0.48280 1.15970 0.83037 0.88417 0.71592 1.08830 0.96238 0.89851 0.22527 -0.05488 0.29840 1.15904 0.83135 0.81938 0.69525 0.92940 0.98230 1.23532 0.11910 0.15783 0.48645 1.16041 0.82959 0.95328 0.73031 1.00695 0.83862 0.88306 0.16470 0.17865 0.23054 1.17446 0.81407 0.77219 0.25799 0.81846 0.94581 0.78312 -0.17401 -0.05381 0.20008 1.17442 0.81446 0.78202 0.17745 0.80765 0.89630 0.82081 0.05899 0.08279 0.17622 1.17429 0.81410 0.74879 0.53598 0.93325 0.91066 0.81173 0.23396 0.02990 0.25065 1.17414 0.81432 0.72253 0.72752 0.90172 0.91900 0.93594 0.18487 0.22071 0.20813 1.17447 0.81406 0.79427 0.25464 0.87596 0.89068 0.75882 0.17395 0.06346 0.17173 1.17438 0.81424 0.76685 0.19351 0.89441 0.86308 0.83303 0.15537 0.19127 0.17733 0.49638 0.19528 0.50959 0.23395 0.50721 0.24762 0.50562 0.23100 0.50720 0.24762 0.48829 0.17884</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.2753 9.9568 -0.0069</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.2679</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.5079 -62.9400 -63.9856</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7243 -0.0122 -0.0137</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.6967 2.8712 1.8256 1.7243 -0.0122 -0.0137</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-97.9573 61.0704 -0.0316 14.7415 22.0509 -0.0022 6.0370 -4.6252 -0.0669 -0.0293</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2030.0104 -758.6321 -68.8497 39.0372 0.2222 -9.4726 0.1104 0.2998 0.1383 -380.4207 -311.9010 -127.5002 -0.0210 0.0453 -1.0454</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.862399"
                                 y3="-2.798473"
                                 z3="-0.001548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.6638"
                                 y3="1.285277"
                                 z3="0.001667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.45128"
                                 y3="-0.845687"
                                 z3="0.001657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.70183"
                                 y3="1.160035"
                                 z3="-0.001828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.982071"
                                 y3="0.010855"
                                 z3="-0.003512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.942764"
                                 y3="0.690396"
                                 z3="0.001618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.46785"
                                 y3="0.462591"
                                 z3="0.000507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.02104"
                                 y3="-0.682039"
                                 z3="0.002477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.115526"
                                 y3="1.638036"
                                 z3="-0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.813812"
                                 y3="-1.538338"
                                 z3="0.006213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.899733"
                                 y3="0.520764"
                                 z3="-0.002834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.591304"
                                 y3="2.30445"
                                 z3="0.001137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.993124"
                                 y3="-1.179856"
                                 z3="0.001153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.110218"
                                 y3="2.290544"
                                 z3="0.89394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.059342"
                                 y3="1.072779"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.109069"
                                 y3="2.288451"
                                 z3="-0.895715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.712233"
                                 y3="2.182513"
                                 z3="-0.002907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C6H6N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0904</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)8-3-7/h2,8-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,10,7,5,4,2,3,1/CRV:2.3,3.2,4.3,5.3,6.3,7.1,10.2,11.1/rA:17O1NN2NN1C3C3C3CC3C2HHHHHH/rB:;;;;s2;s2s3s4;s6;s6;s1s3s8;s4s5;s2;s8;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 4.088577 0.000000 2.353536 2.405081 0.000000 4.716466 2.368945 2.363644 0.000000 5.600108 4.817498 3.633204 2.553452 0.000000 3.652315 1.410544 2.844468 3.674730 5.963679 0.000000 3.521946 1.399087 1.308384 1.417442 3.543138 2.421354 0.000000 2.412832 2.390070 2.477731 4.153675 6.042969 1.374665 2.739481 0.000000 4.975861 2.476975 4.346377 4.841013 7.281731 1.507778 3.771240 2.565279 0.000000 1.261095 2.827601 1.442305 3.689137 5.039899 2.498361 2.376216 1.480089 3.922662 0.000000 5.017067 3.644621 2.803949 1.357807 1.196438 4.845469 2.432581 5.065645 6.118140 4.246221 0.000000 5.110119 1.021748 3.318185 2.562842 5.116284 2.105140 2.124677 3.311082 2.610709 3.849228 3.920318 0.000000 2.675802 3.391554 3.460577 5.245731 7.076098 2.145018 3.830924 1.092141 2.820550 2.208606 6.133342 4.231918 0.000000 5.634952 2.791357 4.828704 5.023570 7.503530 2.172478 4.116091 3.288961 1.106871 4.552129 6.328967 2.672492 3.585311 0.000000 5.020661 3.402186 4.901656 5.761834 8.111228 2.150842 4.568129 2.689622 1.100139 4.165506 6.980935 3.680259 2.492225 1.784119 0.000000 5.632394 2.791235 4.827441 5.021664 7.501182 2.172384 4.114770 3.288521 1.106863 4.552581 6.326741 2.672777 3.584267 1.789656 1.784103 0.000000 5.607045 2.539800 3.280247 1.022532 3.141380 3.947839 2.122883 4.705636 4.858365 4.497301 2.042442 2.306765 5.783245 4.906326 5.877295 4.904414 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8081131 0.7702760 0.5420321</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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 3081 NPrTT= 16180 LenC2= 2897 LenP2D= 10469.</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= 122 RedAO= T EigKep= 2.31D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-525.444913566022</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-524.299336218975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.145577347047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.198681182850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.899344963875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.712608344459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.513927161609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.720719823606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008111479147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.761021464089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040301640483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762671707962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001650243873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762835114416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163406454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762864763791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029649375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762871702970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006939179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762872810710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001107740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762904067407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031256697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762904091348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762904162908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762904205375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762904219643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762904220221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762904220327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762904220335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.762904220333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-525.762904220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.236690237832e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.331564505062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.296107760199e+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=29186376.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64700 IEndB=       64700 NGot=   939524096 MDV=   911308141</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911308141 LenY=   911292816</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=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.07544429e+00 3.91731365e+00 -2.70766364e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007142980 -0.081104535 0.000036021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009117192 -0.024912645 0.000023333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010375654 0.010534148 0.000012733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010366439 -0.015340577 -0.000046160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074499349 -0.038301217 0.000014618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011201379 0.020643709 -0.000033323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018148579 0.010448108 0.000000744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001147036 -0.020780700 0.000027795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015720516 0.003354401 0.000005002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011187758 0.075558499 -0.000056586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085939505 0.045543853 0.000003386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000082876 0.005456082 0.000008081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004021497 0.002634762 0.000000569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002089423 0.002806467 0.002868147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003009138 -0.001591217 -0.000001403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002083132 0.002801761 -0.002874349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001726477 0.002249102 0.000011391</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085939505</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025049180</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772470401297</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772525800510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055399213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772503998201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021802309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772529528671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025530469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530310220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000781549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530491302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530506274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530508177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530508276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530508282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530508283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-525.772530508</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">5.233579995382e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.327020227422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.274702278385e+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=29186254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64700 IEndB=       64700 NGot=   939524096 MDV=   911308141</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911308141 LenY=   911292816</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=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string" dictRef="x:label" size="122">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="122">-18.733368 -14.104188 -14.096867 -14.027544 -14.010670 -10.059674 -10.004649 -10.001312 -9.990708 -9.941661 -9.928585 -0.981211 -0.938229 -0.914508 -0.849854 -0.836952 -0.761604 -0.687318 -0.654642 -0.612623 -0.574559 -0.562513 -0.515042 -0.493472 -0.451686 -0.418320 -0.417028 -0.396287 -0.391751 -0.372168 -0.347016 -0.343080 -0.316770 -0.313471 -0.299700 -0.244877 -0.242461 -0.224860 -0.199147 -0.077068 -0.069983 -0.045342 -0.007383 0.021499 0.021820 0.064686 0.064831 0.076391 0.095806 0.121212 0.122531 0.138043 0.146663 0.150787 0.194671 0.209975 0.216403 0.218587 0.225759 0.229619 0.256957 0.268791 0.281041 0.294229 0.301589 0.315282 0.322121 0.336196 0.340568 0.373391 0.379830 0.394615 0.409069 0.415533 0.443307 0.447160 0.477610 0.487466 0.534401 0.535143 0.542759 0.551994 0.611852 0.624017 0.648395 0.670399 0.682810 0.716014 0.747056 0.766521 0.776752 0.776933 0.794906 0.837757 0.859865 0.872311 0.901893 0.952972 0.962167 0.972207 1.022752 1.049697 1.064848 1.093218 1.222176 1.273735 1.286842 1.301691 1.377125 1.410958 1.707023 22.312504 22.384623 22.449736 22.481291 22.585177 22.669277 31.390109 31.433584 31.469629 31.513721 41.567566</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="122">29.117237 22.046030 22.044698 22.048464 22.044771 15.958616 15.957627 15.957534 15.951709 15.955544 15.953656 1.889553 2.517384 2.039597 2.161899 2.220296 1.695331 1.515674 1.785725 1.664979 1.518210 1.801865 1.755288 1.516938 1.157756 1.418982 1.074997 1.458613 1.170133 1.357645 2.373238 1.560051 1.883500 1.656126 1.436047 1.766193 1.985851 1.873695 2.387545 1.858994 1.935989 1.624694 1.700950 2.013359 1.556040 1.538264 1.893394 2.057441 1.128939 1.405098 1.782053 0.987015 1.718202 1.963559 1.430229 1.240354 1.900128 1.863459 1.273088 1.494012 1.816326 1.392332 1.242614 1.635045 1.404010 2.201498 1.748251 1.649674 1.427486 2.859340 1.348425 2.426021 1.491453 2.682258 2.014341 2.326819 1.826390 2.008247 3.376471 2.069869 2.066842 3.203521 2.049177 2.064356 2.171169 2.107343 2.405019 2.730504 2.474178 2.996380 2.668737 2.640567 2.563900 3.728926 2.912264 2.838055 3.093508 3.063372 2.915182 2.799430 2.530801 2.527049 2.712272 2.839915 2.623028 2.879329 3.425982 3.887748 3.917534 4.040903 5.186389 57.403997 57.402524 57.405644 57.403076 57.389742 57.391794 80.071652 80.074422 80.060235 80.071578 105.843619</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.233579995382D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT376.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 00:35:02 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N N N C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.163856 -0.470704 -0.008150 -0.415410 0.023880 0.461654 0.208887 -0.443317 -0.808876 0.027960 -0.063486 0.308346 0.256468 0.245174 0.263377 0.245183 0.332872</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="34">-10.05967 -10.00465 -10.00131 -9.99071 -9.94166 -9.92858 -0.98121 -0.93823 -0.91451 -0.84985 -0.83695 -0.76160 -0.68732 -0.65464 -0.61262 -0.57456 -0.56251 -0.51504 -0.49347 -0.45169 -0.41832 -0.41703 -0.39629 -0.39175 -0.37217 -0.34702 -0.34308 -0.31677 -0.31347 -0.29970 -0.24488 -0.24246 -0.22486 -0.19915</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.07707 -0.06998 -0.04534 -0.00738 0.02150 0.02182 0.06469 0.06483 0.07639 0.09581 0.12121 0.12253 0.13804 0.14666 0.15079 0.19467 0.20998 0.21640 0.21859 0.22576 0.22962 0.25696 0.26879 0.28104 0.29423 0.30159 0.31528 0.32212 0.33620 0.34057 0.37339 0.37983 0.39462 0.40907 0.41553 0.44331 0.44716 0.47761 0.48747 0.53440 0.53514 0.54276 0.55199 0.61185 0.62402 0.64840 0.67040 0.68281 0.71601 0.74706 0.76652 0.77675 0.77693 0.79491 0.83776 0.85986 0.87231 0.90189 0.95297 0.96217 0.97221 1.02275 1.04970 1.06485 1.09322 1.22218 1.27374 1.28684 1.30169 1.37712 1.41096 1.70702 22.31250 22.38462 22.44974 22.48129 22.58518 22.66928 31.39011 31.43358 31.46963 31.51372 41.56757</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="122">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="122">-18.73337 -14.10419 -14.09687 -14.02754 -14.01067 -10.05967 -10.00465 -10.00131 -9.99071 -9.94166 -9.92858 -0.98121 -0.93823 -0.91451 -0.84985 -0.83695 -0.76160 -0.68732 -0.65464 -0.61262 -0.57456 -0.56251 -0.51504 -0.49347 -0.45169 -0.41832 -0.41703 -0.39629 -0.39175 -0.37217 -0.34702 -0.34308 -0.31677 -0.31347 -0.29970 -0.24488 -0.24246 -0.22486 -0.19915 -0.07707 -0.06998 -0.04534 -0.00738 0.02150 0.02182 0.06469 0.06483 0.07639 0.09581 0.12121 0.12253 0.13804 0.14666 0.15079 0.19467 0.20998 0.21640 0.21859 0.22576 0.22962 0.25696 0.26879 0.28104 0.29423 0.30159 0.31528 0.32212 0.33620 0.34057 0.37339 0.37983 0.39462 0.40907 0.41553 0.44331 0.44716 0.47761 0.48747 0.53440 0.53514 0.54276 0.55199 0.61185 0.62402 0.64840 0.67040 0.68281 0.71601 0.74706 0.76652 0.77675 0.77693 0.79491 0.83776 0.85986 0.87231 0.90189 0.95297 0.96217 0.97221 1.02275 1.04970 1.06485 1.09322 1.22218 1.27374 1.28684 1.30169 1.37712 1.41096 1.70702 22.31250 22.38462 22.44974 22.48129 22.58518 22.66928 31.39011 31.43358 31.46963 31.51372 41.56757</array>
                        <matrix cols="122"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="122">0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.02032 -0.10788 -0.02453 0.03571 0.02154 0.01752 -0.01922 0.00533 0.03089 0.01520 0.00651 0.02693 -0.00477 -0.00009 0.02314 0.00037 -0.00294 -0.01514 0.00000 0.05876 -0.00145 -0.00023 -0.00176 -0.00005 -0.00001 0.00048 0.00001 -0.00115 -0.00004 -0.00004 -0.00047 0.00087 -0.00044 -0.00124 -0.00017 0.00043 -0.00511 -0.00303 0.00244 -0.00094 0.00011 -0.02404 0.01745 -0.02169 -0.00023 -0.03919 -0.00705 -0.00068 -0.01895 0.00035 0.00776 0.00001 -0.00730 0.01697 -0.00587 0.00748 -0.00065 -0.00017 -0.01239 0.00000 0.00315 0.00148 0.02751 -0.01624 0.01207 0.00672 -0.00064 0.02066 -0.00190 -0.01352 -0.01212 0.00225 0.00007 -0.00388 0.00010 -0.00003 0.00121 -0.00261 -0.00916 -0.00297 -0.00025 0.00908 -0.00885 0.00386 -0.00474 -0.00461 0.00478 0.00517 -0.00270 -0.00001 -0.00636 -0.00396 0.00434 0.00055 -0.00045 0.00648 0.00596 -0.00847 0.02299 0.15068 -0.00237 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               <property>
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               <property>
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                            dictRef="x:d"
                            size="3">-2.12484444e+00 4.09410458e+00 2.59710054e-03</array>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.4147 -64.2675 -64.2062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6335 0.0072 -0.0267</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.7852 2.3619 2.4233 0.6335 0.0072 -0.0267</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-102.2193 66.5951 -0.0702 15.6973 20.4026 0.0337 5.8034 -3.7795 0.0073 -0.0130</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2051.1679 -788.7241 -69.4092 25.5058 0.9522 -19.9869 0.0635 0.6470 0.1527 -388.2615 -314.9099 -130.3285 0.0166 0.1130 -2.7788</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">-525.7725305</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.661E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.441E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.5576938,1.7560492,1.8016446,0.471019,0.0053337,-0.0198286</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H6N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1248444 4.0941046 0.0025971</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.86239887"
                        y3="-2.79847268"
                        z3="-0.00154849">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000063863 0.000356055 0.000669111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000107114 0.000062354 -0.000002546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000124712 0.000265517 0.000449775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000415143 0.000100401 -0.000044789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000240949 0.000131137 -0.000009481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000282510 -0.000247403 0.000034156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000358082 -0.000109251 0.000176015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000123283 0.000486318 0.000558722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000279402 -0.000049295 -0.000084313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000300273 -0.000662486 -0.001788500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000337159 -0.000240380 0.000027430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000031406 0.000003028 0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002392 -0.000103904 0.000030403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023075 -0.000002072 0.000033483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000089159 0.000011190 0.000007197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000045537 0.000032946 -0.000030405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000059999 -0.000034156 -0.000026903</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.66379963"
                        y3="1.28527728"
                        z3="0.0016666"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.45128035"
                        y3="-0.84568746"
                        z3="0.00165705"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.70183027"
                        y3="1.1600352"
                        z3="-0.00182785"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.98207064"
                        y3="0.01085461"
                        z3="-0.0035117"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.94276388"
                        y3="0.69039621"
                        z3="0.00161774"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.46784992"
                        y3="0.46259107"
                        z3="0.00050675"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.02103988"
                        y3="-0.6820386"
                        z3="0.00247729"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.11552579"
                        y3="1.63803639"
                        z3="-0.00013402"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.81381158"
                        y3="-1.53833759"
                        z3="0.00621335"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.89973266"
                        y3="0.52076377"
                        z3="-0.00283371"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.59130424"
                        y3="2.30445014"
                        z3="0.00113672"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.99312436"
                        y3="-1.17985592"
                        z3="0.00115326"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.11021775"
                        y3="2.29054409"
                        z3="0.89393986"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.05934228"
                        y3="1.07277872"
                        z3="-0.00009019"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.10906916"
                        y3="2.28845135"
                        z3="-0.89571502"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.71223258"
                        y3="2.18251341"
                        z3="-0.00290665"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0904</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)8-3-7/h2,8-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,10,7,5,4,2,3,1/CRV:2.3,3.2,4.3,5.3,6.3,7.1,10.2,11.1/rA:17O1NN2NN1C3C3C3CC3C2HHHHHH/rB:;;;;s2;s2s3s4;s6;s6;s1s3s8;s4s5;s2;s8;s9;s9;s9;s4;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249142</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H6N4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.8624"
                        y3="-2.79847"
                        z3="-0.00155"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.6638"
                        y3="1.28528"
                        z3="0.00167"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.45128"
                        y3="-0.84569"
                        z3="0.00166"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.70183"
                        y3="1.16004"
                        z3="-0.00183"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.98207"
                        y3="0.01086"
                        z3="-0.00351"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.94276"
                        y3="0.6904"
                        z3="0.00162"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.46785"
                        y3="0.46259"
                        z3="0.00051"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.02104"
                        y3="-0.68204"
                        z3="0.00248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.11553"
                        y3="1.63804"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.81381"
                        y3="-1.53834"
                        z3="0.00621"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.89973"
                        y3="0.52076"
                        z3="-0.00283"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.5913"
                        y3="2.30445"
                        z3="0.00114"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.99312"
                        y3="-1.17986"
                        z3="0.00115"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.11022"
                        y3="2.29054"
                        z3="0.89394"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.05934"
                        y3="1.07278"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.10907"
                        y3="2.28845"
                        z3="-0.89572"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.71223"
                        y3="2.18251"
                        z3="-0.00291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <formula concise="C6H6N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0904</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/C6H6N4O/c1-4-2-5(11)10-6(9-4)8-3-7/h2,8-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,10,7,5,4,2,3,1/CRV:2.3,3.2,4.3,5.3,6.3,7.1,10.2,11.1/rA:17O1NN2NN1C3C3C3CC3C2HHHHHH/rB:;;;;s2;s2s3s4;s6;s6;s1s3s8;s4s5;s2;s8;s9;s9;s9;s4;/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-27696.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=000249142-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249142</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001788 0.000344 0.009144 0.002266</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">-1.029156e-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">550.4194693402</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.862399"
                                 y3="-2.798473"
                                 z3="-0.001548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.6638"
                                 y3="1.285277"
                                 z3="0.001667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.45128"
                                 y3="-0.845687"
                                 z3="0.001657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.70183"
                                 y3="1.160035"
                                 z3="-0.001828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.982071"
                                 y3="0.010855"
                                 z3="-0.003512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.942764"
                                 y3="0.690396"
                                 z3="0.001618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.46785"
                                 y3="0.462591"
                                 z3="0.000507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.02104"
                                 y3="-0.682039"
                                 z3="0.002477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.115526"
                                 y3="1.638036"
                                 z3="-0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.813812"
                                 y3="-1.538338"
                                 z3="0.006213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.899733"
                                 y3="0.520764"
                                 z3="-0.002834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.591304"
                                 y3="2.30445"
                                 z3="0.001137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.993124"
                                 y3="-1.179856"
                                 z3="0.001153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.110218"
                                 y3="2.290544"
                                 z3="0.89394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.059342"
                                 y3="1.072779"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.109069"
                                 y3="2.288451"
                                 z3="-0.895715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.712233"
                                 y3="2.182513"
                                 z3="-0.002907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C6H6N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0904</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)8-3-7/h2,8-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,10,7,5,4,2,3,1/CRV:2.3,3.2,4.3,5.3,6.3,7.1,10.2,11.1/rA:17O1NN2NN1C3C3C3CC3C2HHHHHH/rB:;;;;s2;s2s3s4;s6;s6;s1s3s8;s4s5;s2;s8;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 4.088577 0.000000 2.353537 2.405080 0.000000 4.716466 2.368946 2.363643 0.000000 5.600109 4.817499 3.633205 2.553452 0.000000 3.652315 1.410543 2.844468 3.674730 5.963679 0.000000 3.521946 1.399087 1.308383 1.417441 3.543139 2.421354 0.000000 2.412832 2.390070 2.477730 4.153675 6.042969 1.374666 2.739481 0.000000 4.975861 2.476974 4.346376 4.841013 7.281731 1.507778 3.771241 2.565279 0.000000 1.261095 2.827601 1.442305 3.689138 5.039900 2.498361 2.376217 1.480088 3.922662 0.000000 5.017068 3.644622 2.803949 1.357807 1.196438 4.845469 2.432581 5.065646 6.118141 4.246222 0.000000 5.110120 1.021748 3.318184 2.562842 5.116284 2.105140 2.124677 3.311082 2.610710 3.849228 3.920318 0.000000 2.675802 3.391553 3.460576 5.245731 7.076098 2.145017 3.830923 1.092140 2.820549 2.208605 6.133342 4.231918 0.000000 5.634952 2.791357 4.828704 5.023570 7.503530 2.172478 4.116091 3.288961 1.106871 4.552129 6.328968 2.672493 3.585311 0.000000 5.020661 3.402185 4.901655 5.761833 8.111228 2.150842 4.568128 2.689622 1.100138 4.165506 6.980935 3.680258 2.492225 1.784118 0.000000 5.632393 2.791235 4.827441 5.021664 7.501182 2.172384 4.114770 3.288520 1.106863 4.552581 6.326741 2.672778 3.584267 1.789657 1.784102 0.000000 5.607045 2.539800 3.280247 1.022531 3.141379 3.947839 2.122883 4.705636 4.858366 4.497301 2.042441 2.306766 5.783245 4.906326 5.877295 4.904415 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H6N4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.761295"
                                 y3="2.854731"
                                 z3="0.003322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.562374"
                                 y3="-1.229002"
                                 z3="-0.001489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.552537"
                                 y3="0.902051"
                                 z3="-0.001481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.803248"
                                 y3="-1.103572"
                                 z3="0.000431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.083399"
                                 y3="0.045789"
                                 z3="0.000966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.841385"
                                 y3="-0.634223"
                                 z3="-0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.569212"
                                 y3="-0.406226"
                                 z3="-0.00081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.91977"
                                 y3="0.738206"
                                 z3="-0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.01407"
                                 y3="-1.581957"
                                 z3="0.001863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.712613"
                                 y3="1.594603"
                                 z3="-0.004923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.001101"
                                 y3="-0.464206"
                                 z3="0.000846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.489796"
                                 y3="-2.248169"
                                 z3="-0.001373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.891893"
                                 y3="1.235945"
                                 z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.009322"
                                 y3="-2.234145"
                                 z3="-0.892447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.95793"
                                 y3="-1.016775"
                                 z3="0.002667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.006948"
                                 y3="-2.232692"
                                 z3="0.897207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.813733"
                                 y3="-2.12605"
                                 z3="0.001138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C6H6N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0904</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)8-3-7/h2,8-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,10,7,5,4,2,3,1/CRV:2.3,3.2,4.3,5.3,6.3,7.1,10.2,11.1/rA:17O1NN2NN1C3C3C3CC3C2HHHHHH/rB:;;;;s2;s2s3s4;s6;s6;s1s3s8;s4s5;s2;s8;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8081131 0.7702758 0.5420321</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= 3081 NPrTT= 16180 LenC2= 2897 LenP2D= 10469.</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= 122 RedAO= T EigKep= 2.31D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-525.449931424119</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-524.238754921996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.211176502123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.181209773361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.942454851365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.711977237464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.530767464103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.702829080492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009148156972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.723470135932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020641055440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.771937157470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048467021538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772414369158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000477211688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772472549607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058180449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772489217365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016667759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772490855917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001638552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530345946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039490029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530229183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000116763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530458819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530477385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530502633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530503679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530503759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530503785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-525.772530503791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-525.772530504</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.233580019551e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.327020228035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.274702262359e+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=29186454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64900 IEndB=       64900 NGot=   939524096 MDV=   911307941</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911307941 LenY=   911292616</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=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523800 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=29176878.</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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 5.99D-15 1.85D-09 XBig12= 3.37D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 5.99D-15 1.85D-09 XBig12= 1.60D+02 3.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 1.64D+00 1.88D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 1.87D-03 5.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 3.43D-07 8.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 4.87D-11 8.89D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 3.34D-15 8.71D-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 258 with 54 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 94.81 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">128.343 2.647 112.417 -0.006 0.021 43.659</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">212.923 9.620 286.039 -0.008 0.222 64.884</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">PT444.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 00:37:09 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.73337 -14.10419 -14.09687 -14.02754 -14.01067 -10.05967 -10.00465 -10.00131 -9.99071 -9.94166 -9.92858 -0.98121 -0.93823 -0.91451 -0.84985 -0.83695 -0.76160 -0.68732 -0.65464 -0.61262 -0.57456 -0.56251 -0.51504 -0.49347 -0.45169 -0.41832 -0.41703 -0.39629 -0.39175 -0.37217 -0.34702 -0.34308 -0.31677 -0.31347 -0.29970 -0.24488 -0.24246 -0.22486 -0.19915</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.07707 -0.06998 -0.04534 -0.00738 0.02150 0.02182 0.06469 0.06483 0.07639 0.09581 0.12121 0.12253 0.13804 0.14666 0.15079 0.19467 0.20998 0.21640 0.21859 0.22576 0.22962 0.25696 0.26879 0.28104 0.29423 0.30159 0.31528 0.32212 0.33620 0.34057 0.37339 0.37983 0.39462 0.40907 0.41553 0.44331 0.44716 0.47761 0.48747 0.53440 0.53514 0.54276 0.55199 0.61185 0.62402 0.64840 0.67040 0.68281 0.71601 0.74706 0.76652 0.77675 0.77693 0.79491 0.83776 0.85986 0.87231 0.90189 0.95297 0.96217 0.97221 1.02275 1.04970 1.06485 1.09322 1.22218 1.27374 1.28684 1.30169 1.37712 1.41096 1.70702 22.31250 22.38462 22.44974 22.48129 22.58518 22.66928 31.39011 31.43358 31.46963 31.51372 41.56757</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N N N C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.212175 -0.446122 0.005919 -0.401061 -0.005115 0.427089 0.210794 -0.418537 -0.787658 0.032213 -0.055820 0.313177 0.255935 0.242583 0.263857 0.242549 0.332371</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.212175 -0.132945 0.005919 -0.068690 -0.005115 0.427089 0.210794 -0.162602 -0.038668 0.032213 -0.055820</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.12451895e+00 -4.09427146e+00 -2.60641558e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.28342569e+02 2.64722394e+00 1.12417340e+02 -5.50215234e-03 2.08168800e-02 4.36593555e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.7328 -1.6058 -0.0009 -0.0004 0.0004 5.1641 57.9583 93.3058 108.5659</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="45">57.9511 93.2646 108.5658 117.5085 174.9448 207.8528 266.2700 325.1254 350.9631 427.3790 482.3004 496.2763 501.4365 550.2854 551.3069 579.9058 668.8512 695.9404 737.5974 867.9925 870.2469 948.2507 979.1462 1052.5762 1059.6704 1107.6265 1148.7211 1221.6740 1243.0028 1348.8677 1406.6990 1424.5543 1466.2520 1468.6213 1484.2336 1570.6954 1626.9221 1662.8770 2222.6627 2979.9323 3055.4230 3120.8401 3189.9026 3527.3432 3534.4700</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">4.9603 1.6561 10.4084 1.6478 3.3309 4.1151 3.5550 6.9254 1.5786 9.1524 6.7367 6.7890 5.1345 1.3324 3.1447 7.7353 7.0581 6.1371 4.4367 6.2011 1.4703 5.7461 1.9247 1.5213 2.9041 4.3850 4.3100 1.8144 1.9321 2.0700 1.2848 2.4290 1.0430 1.2175 1.9765 4.3728 7.2763 6.5115 12.4307 1.0396 1.0981 1.0963 1.0936 1.0774 1.0774</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0098 0.0085 0.0723 0.0134 0.0601 0.1047 0.1485 0.4313 0.1146 0.9849 0.9233 0.9852 0.7606 0.2377 0.5631 1.5326 1.8604 1.7513 1.4222 2.7527 0.6560 3.0442 1.0872 0.9931 1.9213 3.1696 3.3508 1.5955 1.7588 2.2190 1.4980 2.9043 1.3211 1.5472 2.5653 6.3561 11.3473 10.6085 36.1819 5.4390 6.0401 6.2912 6.5563 7.8983 7.9298</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">4.0629 0.1666 1.4530 0.0468 4.0443 4.7358 0.4886 2.4972 15.1822 5.1278 0.1247 0.0115 0.9152 155.6944 64.4538 0.0366 5.0595 6.7255 2.5294 12.4083 32.3533 6.7467 3.5670 8.9132 3.1399 7.6705 3.6435 62.7212 97.6439 16.3867 35.9451 59.4383 19.3911 94.9022 381.1703 471.6074 80.9296 279.6003 115.0156 20.7552 14.6651 7.7703 2.3677 5.3486 66.6696</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1</array>
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</module>
