<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275118</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-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="4.57279"
                        y3="0.10919"
                        z3="-0.00066"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.58885"
                        y3="-1.81665"
                        z3="0.00051"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.06144"
                        y3="0.82243"
                        z3="-0.00007"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.57699"
                        y3="-0.59565"
                        z3="-0.00007"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.53509"
                        y3="-0.31216"
                        z3="-0.00004"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.68025"
                        y3="-1.05439"
                        z3="-0.00058"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15598"
                        y3="-0.06996"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.25789"
                        y3="0.07734"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0951"
                        y3="-0.70487"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.21997"
                        y3="1.33788"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.20072"
                        y3="1.47869"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.95046"
                        y3="2.10052"
                        z3="0.00026"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.37185"
                        y3="-0.90673"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.94394"
                        y3="-0.37486"
                        z3="-0.00056"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.18073"
                        y3="-1.79671"
                        z3="-0.00017"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.19853"
                        y3="1.83399"
                        z3="0.00024"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.12583"
                        y3="2.0646"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.88752"
                        y3="3.19029"
                        z3="0.00039"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.19657"
                        y3="-1.99244"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.65404"
                        y3="-2.08114"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.77473"
                        y3="-1.1021"
                        z3="-0.00124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C8H7N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10389999999995</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/C8H7N3O3/c12-6-10-9-5-7-2-1-3-8(4-7)11(13)14/h1-6,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,13,14,7,8,5,6,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7s8;s7;s8;s10s11;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/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-15863.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=000275118.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">000275118</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 4 14 8 6 13 14 20 9 10 13 9 11 15 12 16 12 17 18 19 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.22 1.2211 1.203 1.4809 1.3647 1.3064 1.4348 1.0271 1.403 1.4093 1.476 1.4014 1.4025 1.0952 1.397 1.0971 1.3964 1.095 1.0916 1.0998 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 6 5 5 14 9 9 10 4 4 9 7 7 8 7 7 12 8 8 12 10 10 11 5 5 7 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">2 8 8 13 14 20 20 10 13 13 9 11 11 8 15 15 12 16 16 12 17 17 11 18 18 7 19 19 6 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">124.7345 117.6788 117.5867 119.9778 118.7823 121.4865 119.7312 119.5092 118.5571 121.9337 119.041 119.3666 121.5924 119.1642 121.3911 119.4447 120.4859 119.4862 120.0279 118.7803 120.0111 121.2086 120.468 119.7827 119.7493 118.391 126.2441 115.3649 123.8737 125.5924 110.5339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 13 13 6 6 5 5 20 20 10 10 13 13 9 9 13 13 9 9 10 10 4 4 11 11 4 4 9 9 7 7 16 16 8 8 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">8 8 8 8 6 6 13 13 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">9 11 9 11 14 20 7 19 3 21 3 21 8 15 8 15 12 16 12 16 5 19 5 19 7 15 7 15 12 17 12 17 11 18 11 18 10 18 10 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">179.9643 -0.0353 -0.0381 179.9624 -179.9995 0.0013 179.9769 0.0078 -0.0002 179.9882 179.999 -0.0126 0.0005 179.999 -179.9994 -0.001 -0.0007 -179.9998 179.9992 0.0001 -179.9971 -0.0247 0.0029 179.9753 179.9999 0.0015 -0.0005 -179.999 -179.9998 0.0012 0.0006 -179.9984 0.0008 -179.9993 179.9999 -0.0002 -0.0008 179.9994 179.9982 -0.0016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">102</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4851 NPrTT= 25515 LenC2= 4268 LenP2D= 14752.</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= 154 RedAO= T EigKep= 6.67D-04 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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 6 out of a maximum of 102</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="57">0.00622 0.01084 0.01231 0.01234 0.01416 0.01640 0.01728 0.01748 0.01762 0.02012 0.02052 0.02059 0.02063 0.02098 0.02113 0.02133 0.02930 0.09771 0.13981 0.15328 0.16000 0.16000 0.16000 0.16001 0.16133 0.20742 0.21520 0.22022 0.22108 0.22535 0.23477 0.24426 0.24995 0.25000 0.25108 0.25350 0.31670 0.33113 0.33737 0.34004 0.34231 0.34236 0.34629 0.35202 0.38424 0.41056 0.41695 0.43191 0.44710 0.45202 0.46118 0.48868 0.51975 0.67020 0.73463 0.95153 1.02001</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-2.77395595D-05 EMin= 6.22230590D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00224188 0.00001137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001202 0.00000720 0.00000720</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="92">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="92">2.43953 2.44198 2.36075 2.81266 2.60669 2.48891 2.65498 1.95417 2.67802 2.69641 2.77538 2.66112 2.66463 2.06836 2.66043 2.06832 2.67170 2.06522 2.06821 2.09632 2.10815 2.16819 2.05810 2.05689 2.05871 2.12200 2.11077 2.05042 2.08158 2.08138 2.12023 2.06767 2.07453 2.14099 2.07449 2.12784 2.08086 2.10352 2.06459 2.11508 2.05960 2.08899 2.13460 2.10621 2.09073 2.08625 2.10054 2.14130 2.04134 2.20559 2.16558 1.91201 3.14054 -0.00104 0.00124 -3.14035 -3.14156 0.00014 3.14095 0.00024 -0.00139 -3.14009 3.14010 0.00139 0.00007 -3.14156 -3.14154 0.00002 -0.00004 3.14158 3.14156 0.00000 -3.14111 -0.00035 0.00047 3.14123 3.14155 -0.00001 -0.00005 3.14157 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14157 3.14157 -0.00001 0.00001 3.14159 -3.14157 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="92">-0.00096 -0.00089 -0.00056 -0.00051 -0.00028 -0.00089 0.00029 -0.00011 -0.00014 -0.00010 0.00025 0.00066 0.00051 0.00001 0.00015 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00017 -0.00091 0.00041 0.00050 -0.00083 -0.00060 0.00016 0.00044 0.00005 -0.00011 0.00005 0.00040 0.00036 -0.00075 0.00038 -0.00017 -0.00021 -0.00004 0.00006 -0.00002 0.00035 -0.00017 -0.00018 0.00001 -0.00002 0.00001 -0.00033 0.00030 0.00003 -0.00003 0.00015 -0.00011 0.00011 0.00011 -0.00011 -0.00011 0.00000 -0.00001 0.00003 0.00000 0.00010 -0.00012 0.00012 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="92">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="92">-0.00131 -0.00126 -0.00077 -0.00342 -0.00024 -0.00094 0.00064 -0.00041 -0.00057 -0.00052 0.00088 0.00144 0.00095 -0.00009 -0.00017 0.00005 -0.00038 -0.00003 -0.00006 -0.00044 -0.00090 -0.00319 0.00152 0.00168 -0.00252 -0.00274 -0.00026 0.00300 -0.00001 -0.00025 0.00026 0.00166 0.00147 -0.00313 0.00174 -0.00065 -0.00108 -0.00027 0.00069 -0.00042 0.00174 -0.00086 -0.00088 -0.00007 -0.00014 0.00022 -0.00161 0.00220 -0.00059 -0.00043 0.00014 0.00034 0.00065 0.00068 -0.00077 -0.00074 0.00017 -0.00066 0.00138 -0.00038 0.00772 -0.00843 0.00852 -0.00763 -0.00010 -0.00004 -0.00009 -0.00003 0.00009 0.00001 0.00008 0.00000 -0.00089 0.00077 -0.00088 0.00078 0.00009 0.00003 0.00007 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00005 0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="92">-0.00131 -0.00126 -0.00077 -0.00342 -0.00024 -0.00094 0.00064 -0.00041 -0.00057 -0.00052 0.00088 0.00144 0.00095 -0.00009 -0.00017 0.00005 -0.00038 -0.00003 -0.00006 -0.00044 -0.00090 -0.00319 0.00152 0.00168 -0.00252 -0.00274 -0.00026 0.00300 -0.00001 -0.00025 0.00026 0.00166 0.00147 -0.00313 0.00174 -0.00065 -0.00108 -0.00027 0.00069 -0.00042 0.00175 -0.00086 -0.00088 -0.00007 -0.00014 0.00022 -0.00161 0.00220 -0.00059 -0.00047 0.00010 0.00030 0.00065 0.00067 -0.00077 -0.00074 0.00017 -0.00066 0.00138 -0.00038 0.00772 -0.00843 0.00852 -0.00763 -0.00010 -0.00004 -0.00009 -0.00003 0.00009 0.00001 0.00008 0.00000 -0.00089 0.00077 -0.00088 0.00078 0.00009 0.00003 0.00007 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00005 0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="92">2.43822 2.44072 2.35998 2.80924 2.60645 2.48797 2.65563 1.95375 2.67745 2.69589 2.77626 2.66257 2.66558 2.06827 2.66026 2.06836 2.67132 2.06519 2.06815 2.09589 2.10725 2.16499 2.05962 2.05857 2.05619 2.11926 2.11050 2.05342 2.08157 2.08113 2.12049 2.06933 2.07600 2.13786 2.07622 2.12718 2.07978 2.10325 2.06528 2.11466 2.06134 2.08813 2.13371 2.10613 2.09059 2.08646 2.09894 2.14350 2.04074 2.20512 2.16568 1.91231 3.14119 -0.00037 0.00047 -3.14109 -3.14140 -0.00052 -3.14085 -0.00014 0.00634 3.13466 -3.13456 -0.00624 -0.00004 3.14159 3.14155 -0.00001 0.00005 -3.14159 -3.14154 0.00001 3.14118 0.00042 -0.00041 -3.14118 -3.14154 0.00002 0.00002 3.14158 3.14156 -0.00004 0.00000 3.14159 -0.00003 3.14156 -3.14157 0.00002 0.00000 -3.14159 -3.14158 0.00002</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">0.000963 0.000299 0.007805 0.002244</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">-1.387534e-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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 4 14 8 6 13 14 20 9 10 13 9 11 15 12 16 12 17 18 19 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.2909 1.2922 1.2493 1.4884 1.3794 1.3171 1.405 1.0341 1.4171 1.4269 1.4687 1.4082 1.4101 1.0945 1.4078 1.0945 1.4138 1.0929 1.0945 1.1093 1.1156</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.001|-DE/DX =   -0.0009|-DE/DX =   -0.0006|-DE/DX =   -0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0009|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0007|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 6 5 5 14 9 9 10 4 4 9 7 7 8 7 7 12 8 8 12 10 10 11 5 5 7 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">2 8 8 13 14 20 20 10 13 13 9 11 11 8 15 15 12 16 16 12 17 17 11 18 18 7 19 19 6 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">124.228 117.9206 117.8513 117.9555 121.5816 120.938 117.4804 119.2656 119.2544 121.48 118.4687 118.8618 122.6695 118.8593 121.9162 119.2244 120.5226 118.2923 121.1851 118.0062 119.6904 122.3034 120.6767 119.7902 119.5331 120.3524 122.6876 116.96 126.3709 124.0787 109.5501</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0009|-DE/DX =    0.0004|-DE/DX =    0.0005|-DE/DX =   -0.0008|-DE/DX =   -0.0006|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0008|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 13 13 6 6 5 5 20 20 10 10 13 13 9 9 13 13 9 9 10 10 4 4 11 11 4 4 9 9 7 7 16 16 8 8 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">8 8 8 8 6 6 13 13 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">9 11 9 11 14 20 7 19 3 21 3 21 8 15 8 15 12 16 12 16 5 19 5 19 7 15 7 15 12 17 12 17 11 18 11 18 10 18 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">179.9398 -0.0598 0.0709 -179.9287 -179.9982 0.0081 -180.0368 0.0138 -0.0794 180.0859 -180.0855 0.0799 0.0037 180.0019 180.0029 0.001 -0.0025 -180.0007 -180.0016 0.0002 180.0277 -0.0201 0.0268 -180.021 -180.0024 -0.0007 -0.0028 179.9989 180.0002 -0.0002 0.0006 180.0002 0.0003 180.0013 -180.0016 -0.0006 0.0007 -180.0003 -179.9989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.572791"
                                 y3="0.109186"
                                 z3="-0.000663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.588848"
                                 y3="-1.816648"
                                 z3="0.000512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.061436"
                                 y3="0.822432"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.576988"
                                 y3="-0.595646"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.535087"
                                 y3="-0.312159"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.680253"
                                 y3="-1.054391"
                                 z3="-0.000582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.155982"
                                 y3="-0.069959"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.257892"
                                 y3="0.077344"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.095105"
                                 y3="-0.704865"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.219965"
                                 y3="1.33788"
                                 z3="0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.200717"
                                 y3="1.478694"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.950459"
                                 y3="2.100522"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.371854"
                                 y3="-0.906727"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.943935"
                                 y3="-0.374859"
                                 z3="-0.000556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.18073"
                                 y3="-1.796713"
                                 z3="-0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.19853"
                                 y3="1.833992"
                                 z3="0.000242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.125826"
                                 y3="2.064598"
                                 z3="0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.887521"
                                 y3="3.190291"
                                 z3="0.000389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.196571"
                                 y3="-1.992437"
                                 z3="-0.000604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.654038"
                                 y3="-2.081137"
                                 z3="-0.000995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.774725"
                                 y3="-1.102095"
                                 z3="-0.001244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H7N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7N3O3/c12-6-10-9-5-7-2-1-3-8(4-7)11(13)14/h1-6,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,13,14,7,8,5,6,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7s8;s7;s8;s10s11;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1557168 0.2615253 0.2332304</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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  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">13  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">14  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">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  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="154">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="154">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="154">1.13260 0.85893 0.98242 0.90743 1.07909 1.22678 1.04333 0.25472 0.34304 0.35267 1.13260 0.85894 0.98190 0.90648 1.38033 0.92405 1.04583 0.43491 0.16606 0.35529 1.13249 0.85920 0.98187 0.82252 1.32086 1.08835 0.98839 0.42257 0.18844 0.34638 1.15950 0.83052 0.90114 0.56199 1.02077 0.98045 0.98203 0.15975 0.07747 0.29370 1.15984 0.83016 0.89943 0.75970 0.88168 1.14966 0.85489 -0.05831 0.21923 0.25998 1.15926 0.83111 0.84238 0.69342 0.93499 0.96551 1.17703 0.09672 0.16826 0.47309 1.17436 0.81395 0.76139 0.39654 0.91414 0.92464 0.77676 -0.18379 -0.27739 0.21227 1.17436 0.81394 0.76901 0.34605 0.81753 0.92596 0.84595 -0.07152 -0.19693 0.22606 1.17433 0.81396 0.75017 0.59181 0.92000 0.96188 0.75180 0.13434 0.20331 0.22518 1.17439 0.81399 0.75734 0.57570 0.96667 0.92087 0.72512 0.15183 0.08331 0.20342 1.17437 0.81405 0.75682 0.55179 0.96496 0.91753 0.74051 0.14142 0.09288 0.21154 1.17438 0.81410 0.75622 0.52193 0.91748 0.95566 0.75103 -0.09378 0.14244 0.23880 1.17433 0.81412 0.76434 0.51567 0.88237 0.93612 0.79528 0.02356 0.23315 0.23296 1.17454 0.81433 0.80536 0.33525 0.88950 0.89968 0.73294 0.12500 0.08750 0.15777 0.50697 0.21385 0.50796 0.19942 0.50657 0.20696 0.51512 0.23961 0.51506 0.26318 0.49445 0.21658 0.51389 0.31598</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3964 -2.3495 -0.0021</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1299</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.8917 -71.1387 -81.0388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">26.6883 0.0114 0.0072</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.2020 13.5510 3.6510 26.6883 0.0114 0.0072</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-98.2954 10.8088 0.0188 -17.7710 -63.8521 -0.0218 5.2667 -2.2406 -0.0028 -0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5109.4030 -600.2225 -78.8791 498.9125 0.1982 74.1071 0.0068 -0.1003 -0.0318 -870.8293 -754.6655 -134.3746 0.0800 -0.0167 -20.4230</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="4.652603"
                                 y3="0.08768"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.568173"
                                 y3="-1.921578"
                                 z3="-0.001029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.273376"
                                 y3="0.744947"
                                 z3="-0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.579129"
                                 y3="-0.629385"
                                 z3="0.000369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.570842"
                                 y3="-0.230475"
                                 z3="-0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.698065"
                                 y3="-1.025529"
                                 z3="-0.000967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.161218"
                                 y3="-0.029734"
                                 z3="0.000279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.269085"
                                 y3="0.077093"
                                 z3="0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.090671"
                                 y3="-0.693872"
                                 z3="0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.194069"
                                 y3="1.396766"
                                 z3="0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.256171"
                                 y3="1.487095"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.001902"
                                 y3="2.13951"
                                 z3="0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.395743"
                                 y3="-0.825307"
                                 z3="0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.989195"
                                 y3="-0.471557"
                                 z3="-0.001623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.166448"
                                 y3="-1.785777"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.169516"
                                 y3="1.893202"
                                 z3="0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.200561"
                                 y3="2.037078"
                                 z3="0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.96272"
                                 y3="3.23326"
                                 z3="0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.282883"
                                 y3="-1.928878"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.621283"
                                 y3="-2.056776"
                                 z3="-0.00095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.746774"
                                 y3="-1.290459"
                                 z3="-0.000567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H7N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7N3O3/c12-6-10-9-5-7-2-1-3-8(4-7)11(13)14/h1-6,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,13,14,7,8,5,6,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7s8;s7;s8;s10s11;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.283223 0.000000 9.947717 9.234899 0.000000 1.290942 1.292240 8.958550 0.000000 7.230449 6.367680 2.873176 6.162894 0.000000 8.424541 7.321279 2.369851 7.287968 1.379400 0.000000 4.815253 4.181798 5.170522 3.788109 2.417972 3.674357 0.000000 2.383542 2.383761 7.571971 1.488397 4.849690 6.068167 2.432649 0.000000 3.646667 2.765010 6.524669 2.489293 3.690721 4.800208 1.417147 1.408206 0.000000 5.020353 5.016561 5.120959 4.282792 2.880445 4.259754 1.426877 2.794399 2.453839 0.000000 2.775113 3.652452 7.566033 2.495938 5.123485 6.462678 2.853863 1.410061 2.472854 2.451904 0.000000 4.187795 4.803976 6.428368 3.782708 4.287345 5.666319 2.461395 2.420603 2.834772 1.407841 1.413801 0.000000 6.116865 5.083530 4.183508 4.978728 1.317074 2.311013 1.468669 3.774293 2.489885 2.526188 4.322462 3.812983 0.000000 9.658003 8.679350 1.249257 8.569777 2.430340 1.404956 4.848152 7.278986 6.083930 5.146247 7.505441 6.535359 3.610823 0.000000 3.957666 2.405562 6.919241 2.675494 4.048000 4.923562 2.201450 2.164738 1.094531 3.461154 3.449519 3.928734 2.736297 6.294372 0.000000 6.095653 6.082619 4.261474 5.377087 2.544351 3.861678 2.171255 3.888731 3.435316 1.094506 3.449674 2.185343 2.727906 4.492442 4.357937 0.000000 2.430758 3.975689 8.571885 2.693203 6.200878 7.547888 3.946298 2.170067 3.451047 3.454492 1.092866 2.201044 5.414726 8.565358 4.330339 4.372444 0.000000 4.848703 5.775877 6.714208 4.665365 4.948082 6.313494 3.451139 3.415843 3.929216 2.170454 2.173041 1.094452 4.694072 7.010774 5.023170 2.518369 2.537476 0.000000 6.268692 4.851062 4.803475 5.032677 2.131527 2.578593 2.205648 4.079264 2.675631 3.499345 4.918716 4.666050 1.109326 3.982528 2.453508 3.823761 5.985823 5.629422 0.000000 8.547273 7.190727 3.252548 7.340529 2.106846 1.034101 4.010106 6.264968 4.905101 4.865464 6.863197 6.243609 2.543530 2.093825 4.795394 4.649031 7.955954 6.999826 2.341895 0.000000 10.490296 9.336303 2.089733 9.349304 3.348150 2.065768 5.726069 8.131678 6.863423 6.168768 8.471241 7.570291 4.375825 1.115584 6.930943 5.575571 9.546063 8.092054 4.509313 2.259415 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0924698 0.2536490 0.2262259</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= 147 147 147 148 148 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4851 NPrTT= 25515 LenC2= 4253 LenP2D= 14668.</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= 154 RedAO= T EigKep= 7.30D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 147 147 147 147 147 MxSgAt= 21 MxSgA2= 21.</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">-697.629291950892</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.898680652088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.730611298803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.276278754321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.622401897767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.712465512750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.436186758429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.968721936837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256256424087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.957938263199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010783673638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.967519834498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009581571299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986329054797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018809220299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986745733367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000416678570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986790524804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044791437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986796408115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005883312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986798504398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002096283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986799932176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001427778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986824456421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024524245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986824300274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000156147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986824563361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986824569695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986824623239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986824626784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986824626997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986824627005</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">-697.986824627013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-697.986824627</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.957596487578e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.219280146649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.031913701525e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=73181528.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91588 IEndB=       91588 NGot=   939524096 MDV=   868204429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204429 LenY=   868180272</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=  11935 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.33625444e+00 -9.24359423e-01 -8.16545564e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.076809502 0.057387006 -0.000046816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001551607 -0.095717634 0.000040678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011531580 0.066968035 0.000032988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061445217 0.031275284 0.000007134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001990423 0.003375881 0.000003643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014891398 0.003427980 0.000009466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010802690 -0.009851035 0.000012634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008761707 0.004085464 -0.000003274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006546154 -0.008824324 0.000002660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011096600 0.010661632 0.000004666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016171065 0.003358157 -0.000002763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004268075 0.008595603 0.000001235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011984385 0.008485297 -0.000031785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023741203 -0.063291975 -0.000040351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000646214 0.000181118 0.000000990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587402 -0.003095999 -0.000000823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000122845 -0.001814563 -0.000000230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001893 0.001934081 0.000000161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004218189 -0.006116417 0.000008643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001942124 -0.004827111 -0.000002500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003861576 -0.006196480 0.000003647</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095717634</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023212350</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003998909268</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003998963263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003977269716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021693547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003971675351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005594365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003977352936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005677585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003977612158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003977638461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003977640997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003977641242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003977641273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003977641280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-698.003977641</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">6.949577675825e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.195998897177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.020751827630e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=73181528.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91588 IEndB=       91588 NGot=   939524096 MDV=   868204429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204429 LenY=   868180272</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=  11935 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="154">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-18.809202 -18.809039 -18.767394 -14.219407 -14.094261 -14.073983 -10.023525 -9.987243 -9.975794 -9.959762 -9.951107 -9.949280 -9.944173 -9.942809 -1.117533 -0.990747 -0.962801 -0.949219 -0.834388 -0.807999 -0.750695 -0.726768 -0.654981 -0.641829 -0.580682 -0.576842 -0.563166 -0.515403 -0.495620 -0.477909 -0.476573 -0.464810 -0.454891 -0.431351 -0.425548 -0.418614 -0.413888 -0.376828 -0.373361 -0.357939 -0.347034 -0.340270 -0.286984 -0.277020 -0.268829 -0.265596 -0.264616 -0.247079 -0.229504 -0.228985 -0.147169 -0.115638 -0.064860 -0.048193 -0.019862 0.021015 0.043427 0.066996 0.073682 0.091141 0.096693 0.104684 0.120062 0.127037 0.148146 0.153842 0.170825 0.189153 0.194574 0.209161 0.216594 0.230050 0.233078 0.253532 0.253750 0.273045 0.274646 0.284624 0.301765 0.303924 0.308914 0.326430 0.337445 0.338256 0.353070 0.360523 0.362536 0.373638 0.381700 0.395826 0.395942 0.408579 0.443518 0.457043 0.474496 0.494808 0.499725 0.507258 0.528522 0.534628 0.545571 0.553667 0.554488 0.565873 0.589503 0.605326 0.632794 0.640457 0.646431 0.667421 0.689451 0.701574 0.716571 0.725299 0.757536 0.781018 0.796081 0.810863 0.864142 0.873098 0.891900 0.905007 0.951547 0.958539 0.970217 1.022336 1.042971 1.053857 1.076673 1.149081 1.159148 1.219024 1.257136 1.298595 1.366283 1.430146 1.459214 1.538217 1.597184 1.732749 22.238351 22.353967 22.492200 22.521796 22.575267 22.617671 22.670558 22.739677 31.333067 31.356223 31.478968 41.439164 41.484494 41.543563</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="154">29.116766 29.116915 29.117864 22.046914 22.045869 22.046736 15.958468 15.954438 15.953821 15.954609 15.953248 15.954489 15.955318 15.954499 2.498149 2.256427 2.819249 2.464223 1.630339 1.957419 1.862332 1.662603 1.970854 1.705606 1.496101 1.804667 1.644988 2.096980 1.303890 1.550974 1.707582 1.679656 2.195314 1.525100 1.742140 1.379127 1.323000 2.392322 1.130957 1.461248 1.444461 1.544594 1.505878 2.324892 1.356048 2.053122 2.198659 2.587773 2.331100 1.741158 2.411231 1.771826 1.595428 2.092043 1.902793 1.347457 2.582349 2.042875 1.749448 1.880129 1.662608 1.796496 1.327178 1.637666 2.004499 1.638800 2.360410 1.317265 1.184290 2.118062 1.902068 1.354468 1.561070 2.462836 1.337468 1.355848 1.515744 1.480322 1.373348 1.897342 1.844468 1.975758 1.430192 1.958251 1.786857 1.547446 2.106497 1.975840 2.218466 2.031517 1.595064 2.313805 2.645384 1.478512 2.364886 2.277669 2.053980 2.960755 2.505035 2.574705 2.017159 2.027137 2.151436 2.159615 3.174554 2.334814 2.458502 2.467755 2.333877 2.642080 2.354985 2.511218 2.644327 2.306771 2.642888 2.890274 2.661356 2.278200 2.652315 2.516893 2.673243 2.882964 2.934567 2.888917 2.837244 2.641557 2.963037 2.691288 2.957136 2.744562 2.627985 3.300400 2.753429 2.918540 3.978824 3.012587 3.834699 4.814453 4.911052 5.356875 57.411930 57.398553 57.412100 57.406609 57.403535 57.391869 57.396936 57.382045 80.066855 80.090836 80.052551 105.851815 105.849768 105.838655</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.949577675825D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT675S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-26T09:37:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O N N N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.181012 -0.186388 -0.151079 0.032694 0.043748 -0.341763 0.487138 0.349584 -0.526788 -0.372633 -0.365871 -0.178260 -0.371894 -0.021869 0.279178 0.292621 0.286465 0.245267 0.221763 0.288965 0.170133</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="45">-14.07398 -10.02353 -9.98724 -9.97579 -9.95976 -9.95111 -9.94928 -9.94417 -9.94281 -1.11753 -0.99075 -0.96280 -0.94922 -0.83439 -0.80800 -0.75070 -0.72677 -0.65498 -0.64183 -0.58068 -0.57684 -0.56317 -0.51540 -0.49562 -0.47791 -0.47657 -0.46481 -0.45489 -0.43135 -0.42555 -0.41861 -0.41389 -0.37683 -0.37336 -0.35794 -0.34703 -0.34027 -0.28698 -0.27702 -0.26883 -0.26560 -0.26462 -0.24708 -0.22950 -0.22898</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.14717 -0.11564 -0.06486 -0.04819 -0.01986 0.02102 0.04343 0.06700 0.07368 0.09114 0.09669 0.10468 0.12006 0.12704 0.14815 0.15384 0.17082 0.18915 0.19457 0.20916 0.21659 0.23005 0.23308 0.25353 0.25375 0.27305 0.27465 0.28462 0.30176 0.30392 0.30891 0.32643 0.33745 0.33826 0.35307 0.36052 0.36254 0.37364 0.38170 0.39583 0.39594 0.40858 0.44352 0.45704 0.47450 0.49481 0.49972 0.50726 0.52852 0.53463 0.54557 0.55367 0.55449 0.56587 0.58950 0.60533 0.63279 0.64046 0.64643 0.66742 0.68945 0.70157 0.71657 0.72530 0.75754 0.78102 0.79608 0.81086 0.86414 0.87310 0.89190 0.90501 0.95155 0.95854 0.97022 1.02234 1.04297 1.05386 1.07667 1.14908 1.15915 1.21902 1.25714 1.29859 1.36628 1.43015 1.45921 1.53822 1.59718 1.73275 22.23835 22.35397 22.49220 22.52180 22.57527 22.61767 22.67056 22.73968 31.33307 31.35622 31.47897 41.43916 41.48449 41.54356</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="154">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="154">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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="154">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="154">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="154">1.13277 0.85882 0.99206 0.93128 1.03451 1.21310 1.03643 0.26779 0.36561 0.36898 1.13276 0.85882 0.99153 0.93041 1.37421 0.87203 1.03881 0.45369 0.18292 0.37157 1.13257 0.85914 0.98360 0.84642 1.30539 1.06708 0.98927 0.43146 0.21615 0.36083 1.15967 0.83046 0.89518 0.64957 0.99152 0.95502 0.95858 0.14823 0.07755 0.31251 1.15989 0.83012 0.90153 0.78030 0.87779 1.13277 0.85392 -0.04566 0.21613 0.25955 1.15927 0.83110 0.84534 0.67884 0.94258 0.96045 1.17403 0.09133 0.17004 0.46600 1.17437 0.81397 0.76033 0.41059 0.90900 0.91958 0.77614 -0.18167 -0.28039 0.21552 1.17440 0.81397 0.76936 0.35529 0.81141 0.91849 0.84298 -0.09736 -0.19779 0.22486 1.17435 0.81397 0.75100 0.59938 0.91169 0.96247 0.74737 0.12916 0.19649 0.22376 1.17441 0.81400 0.75821 0.58453 0.96427 0.91435 0.71957 0.14784 0.08503 0.20608 1.17440 0.81406 0.75792 0.56319 0.96395 0.91062 0.73429 0.14032 0.08660 0.21112 1.17441 0.81412 0.75624 0.53402 0.90896 0.95294 0.74661 -0.08551 0.13995 0.24000 1.17436 0.81411 0.76561 0.52190 0.88231 0.93137 0.78960 0.01768 0.22659 0.23373 1.17457 0.81440 0.80317 0.33286 0.87152 0.90401 0.72854 0.12399 0.08829 0.16934 0.50580 0.21063 0.50868 0.19829 0.50601 0.20347 0.51320 0.24135 0.51198 0.27291 0.49176 0.21688 0.50968 0.32857</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O N N N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.201341 -0.206757 -0.191914 0.021698 0.033672 -0.318985 0.482547 0.384375 -0.509637 -0.368290 -0.356478 -0.181736 -0.357260 -0.010691 0.283568 0.293028 0.290522 0.245448 0.215112 0.291363 0.161757</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.03644474e+00 -8.75238455e-01 5.28117030e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6344 -2.2246 0.0013</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4480</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.1773 -70.6415 -81.5291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">28.7969 0.0169 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.7280 16.8078 5.9202 28.7969 0.0169 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.1681 13.2734 0.0408 -19.3602 -66.5184 0.0409 5.6300 -2.3726 0.0187 -0.0214</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5622.5708 -615.1205 -79.6738 556.0540 0.1496 75.3061 -0.0673 -0.1677 -0.0756 -886.2606 -785.3020 -137.6030 -0.0351 -0.0188 -20.6230</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">-698.0039776</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.455E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.87E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.8976809,12.4961795,4.4015014,21.4097583,0.0125589,-0.0003244</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0364447 -0.8752385 0.0005281</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="4.65260335"
                        y3="0.08767972"
                        z3="-0.00080024">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000500236 -0.000981755 0.000104127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000583979 0.000890487 0.000104326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000199448 -0.000531539 -0.000117434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000536407 0.000326054 -0.000296948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000478806 0.000459274 -0.000011295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000538666 -0.000959900 -0.000045124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000202936 0.000199385 0.000018467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.001979905 -0.000911603 0.000071278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000985606 0.000387061 0.000017178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000208901 -0.000194334 0.000006420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000713448 0.000336491 0.000012569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000262615 0.000217236 -0.000006537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.001296835 -0.000441897 -0.000061733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000506902 0.000986528 0.000312755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019407 -0.000006362 0.000001184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000030087 0.000030054 -0.000000155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008950 0.000003232 0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018433 0.000015059 -0.000001462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000129742 0.000020620 0.000017757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000140213 0.000114549 -0.000014863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000209914 0.000041358 -0.000110526</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.56817347"
                        y3="-1.92157832"
                        z3="-0.00102869"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.27337585"
                        y3="0.74494738"
                        z3="-0.00024288"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.57912855"
                        y3="-0.62938548"
                        z3="0.00036919"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.57084204"
                        y3="-0.23047503"
                        z3="-0.00024117"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.69806506"
                        y3="-1.0255294"
                        z3="-0.00096668"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.16121751"
                        y3="-0.02973353"
                        z3="0.00027883"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.26908495"
                        y3="0.07709257"
                        z3="0.00031274"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09067144"
                        y3="-0.69387235"
                        z3="0.00027994"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19406934"
                        y3="1.3967657"
                        z3="0.00022955"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.25617065"
                        y3="1.48709482"
                        z3="0.00028578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.00190214"
                        y3="2.13950969"
                        z3="0.00023621"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.39574257"
                        y3="-0.82530723"
                        z3="0.00030885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.98919474"
                        y3="-0.47155711"
                        z3="-0.00162266"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.16644793"
                        y3="-1.78577684"
                        z3="0.00028569"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.16951551"
                        y3="1.8932021"
                        z3="0.00021718"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.20056115"
                        y3="2.03707849"
                        z3="0.00030941"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.96271967"
                        y3="3.23326006"
                        z3="0.00021981"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.28288311"
                        y3="-1.92887753"
                        z3="-0.00001489"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.62128261"
                        y3="-2.05677598"
                        z3="-0.00094954"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.74677395"
                        y3="-1.29045875"
                        z3="-0.00056746"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10389999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7N3O3/c12-6-10-9-5-7-2-1-3-8(4-7)11(13)14/h1-6,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,13,14,7,8,5,6,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7s8;s7;s8;s10s11;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275118</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7N3O3)]</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="4.6526"
                        y3="0.08768"
                        z3="-0.0008"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.56817"
                        y3="-1.92158"
                        z3="-0.00103"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.27338"
                        y3="0.74495"
                        z3="-0.00024"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.57913"
                        y3="-0.62939"
                        z3="0.00037"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.57084"
                        y3="-0.23048"
                        z3="-0.00024"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.69807"
                        y3="-1.02553"
                        z3="-0.00097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.16122"
                        y3="-0.02973"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.26909"
                        y3="0.07709"
                        z3="0.00031"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09067"
                        y3="-0.69387"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19407"
                        y3="1.39677"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.25617"
                        y3="1.4871"
                        z3="0.00029"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0019"
                        y3="2.13951"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.39574"
                        y3="-0.82531"
                        z3="0.00031"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.9892"
                        y3="-0.47156"
                        z3="-0.00162"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.16645"
                        y3="-1.78578"
                        z3="0.00029"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.16952"
                        y3="1.8932"
                        z3="0.00022"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.20056"
                        y3="2.03708"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.96272"
                        y3="3.23326"
                        z3="0.00022"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.28288"
                        y3="-1.92888"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.62128"
                        y3="-2.05678"
                        z3="-0.00095"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.74677"
                        y3="-1.29046"
                        z3="-0.00057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C8H7N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10389999999995</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/C8H7N3O3/c12-6-10-9-5-7-2-1-3-8(4-7)11(13)14/h1-6,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,13,14,7,8,5,6,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7s8;s7;s8;s10s11;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/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-16291.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=000275118-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">000275118</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001980 0.000487 0.009577 0.002182</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">-1.378674e-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">782.2853430939</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="4.652603"
                                 y3="0.08768"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.568173"
                                 y3="-1.921578"
                                 z3="-0.001029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.273376"
                                 y3="0.744947"
                                 z3="-0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.579129"
                                 y3="-0.629385"
                                 z3="0.000369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.570842"
                                 y3="-0.230475"
                                 z3="-0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.698065"
                                 y3="-1.025529"
                                 z3="-0.000967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.161218"
                                 y3="-0.029734"
                                 z3="0.000279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.269085"
                                 y3="0.077093"
                                 z3="0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.090671"
                                 y3="-0.693872"
                                 z3="0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.194069"
                                 y3="1.396766"
                                 z3="0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.256171"
                                 y3="1.487095"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.001902"
                                 y3="2.13951"
                                 z3="0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.395743"
                                 y3="-0.825307"
                                 z3="0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.989195"
                                 y3="-0.471557"
                                 z3="-0.001623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.166448"
                                 y3="-1.785777"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.169516"
                                 y3="1.893202"
                                 z3="0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.200561"
                                 y3="2.037078"
                                 z3="0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.96272"
                                 y3="3.23326"
                                 z3="0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.282883"
                                 y3="-1.928878"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.621283"
                                 y3="-2.056776"
                                 z3="-0.00095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.746774"
                                 y3="-1.290459"
                                 z3="-0.000567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H7N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7N3O3/c12-6-10-9-5-7-2-1-3-8(4-7)11(13)14/h1-6,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,13,14,7,8,5,6,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7s8;s7;s8;s10s11;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.283223 0.000000 9.947716 9.234898 0.000000 1.290942 1.292240 8.958551 0.000000 7.230448 6.367679 2.873176 6.162895 0.000000 8.424541 7.321278 2.369850 7.287968 1.379400 0.000000 4.815253 4.181798 5.170521 3.788110 2.417971 3.674357 0.000000 2.383542 2.383761 7.571971 1.488397 4.849690 6.068167 2.432650 0.000000 3.646668 2.765010 6.524668 2.489293 3.690720 4.800207 1.417147 1.408207 0.000000 5.020352 5.016560 5.120960 4.282792 2.880445 4.259754 1.426878 2.794399 2.453839 0.000000 2.775113 3.652452 7.566033 2.495938 5.123485 6.462678 2.853864 1.410061 2.472854 2.451904 0.000000 4.187795 4.803976 6.428368 3.782708 4.287345 5.666318 2.461395 2.420603 2.834772 1.407841 1.413802 0.000000 6.116865 5.083530 4.183508 4.978728 1.317074 2.311012 1.468669 3.774293 2.489885 2.526189 4.322462 3.812983 0.000000 9.658003 8.679350 1.249257 8.569778 2.430340 1.404956 4.848152 7.278987 6.083929 5.146248 7.505441 6.535359 3.610823 0.000000 3.957666 2.405562 6.919241 2.675495 4.048000 4.923562 2.201450 2.164739 1.094531 3.461154 3.449520 3.928734 2.736298 6.294372 0.000000 6.095653 6.082618 4.261474 5.377088 2.544350 3.861677 2.171255 3.888731 3.435316 1.094507 3.449675 2.185343 2.727906 4.492442 4.357937 0.000000 2.430757 3.975688 8.571885 2.693202 6.200878 7.547887 3.946298 2.170067 3.451047 3.454492 1.092865 2.201044 5.414726 8.565358 4.330339 4.372445 0.000000 4.848702 5.775876 6.714208 4.665364 4.948083 6.313494 3.451140 3.415842 3.929216 2.170454 2.173041 1.094452 4.694072 7.010775 5.023170 2.518370 2.537476 0.000000 6.268692 4.851062 4.803475 5.032678 2.131528 2.578593 2.205647 4.079264 2.675630 3.499346 4.918717 4.666050 1.109327 3.982529 2.453508 3.823761 5.985823 5.629423 0.000000 8.547273 7.190727 3.252547 7.340530 2.106846 1.034101 4.010106 6.264969 4.905101 4.865465 6.863198 6.243609 2.543530 2.093825 4.795395 4.649031 7.955954 6.999826 2.341895 0.000000 10.490296 9.336303 2.089733 9.349304 3.348150 2.065768 5.726069 8.131678 6.863423 6.168769 8.471242 7.570292 4.375824 1.115584 6.930944 5.575571 9.546062 8.092054 4.509313 2.259414 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7N3O3</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="4.677778"
                                 y3="0.102924"
                                 z3="-0.00086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.58561"
                                 y3="-1.902139"
                                 z3="-0.00056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.245593"
                                 y3="0.798453"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.601548"
                                 y3="-0.609997"
                                 z3="0.000534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.54684"
                                 y3="-0.18738"
                                 z3="0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.67712"
                                 y3="-0.978083"
                                 z3="-0.000332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.13646"
                                 y3="0.004069"
                                 z3="0.000496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.294237"
                                 y3="0.101526"
                                 z3="0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.112859"
                                 y3="-0.66489"
                                 z3="0.000589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.163811"
                                 y3="1.430685"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.286759"
                                 y3="1.511567"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.035015"
                                 y3="2.168813"
                                 z3="-0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.374043"
                                 y3="-0.786738"
                                 z3="0.000778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.966104"
                                 y3="-0.419138"
                                 z3="-0.001052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.184426"
                                 y3="-1.757079"
                                 z3="0.000848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.137337"
                                 y3="1.930878"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.233262"
                                 y3="2.057905"
                                 z3="-0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.000049"
                                 y3="3.262706"
                                 z3="-0.00039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.265438"
                                 y3="-1.890736"
                                 z3="0.000708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.604314"
                                 y3="-2.009618"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.726835"
                                 y3="-1.235113"
                                 z3="0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H7N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7N3O3/c12-6-10-9-5-7-2-1-3-8(4-7)11(13)14/h1-6,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,13,14,7,8,5,6,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7s8;s7;s8;s10s11;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0924700 0.2536490 0.2262259</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= 4851 NPrTT= 25515 LenC2= 4253 LenP2D= 14668.</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= 154 RedAO= T EigKep= 7.30D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 146 146 147 147 147 MxSgAt= 21 MxSgA2= 21.</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">-697.623682081849</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.615438953219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008243128630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.063799871601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.551639081618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.668394405571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.604594533970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.967882154955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299487749384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.970302211579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002420056624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.986576103953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016273892373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.002864371387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016288267434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003400671565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000536300178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003820769657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000420098092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003886824070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066054413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003980084006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093259936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003995688017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015604011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.004000005844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004317827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003976475098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023530745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003976389956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003976541216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003976536743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003976644214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003976648758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003976649334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003976649365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.003976649353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-698.003976649</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.949577738154e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.195998933956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.020751840397e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=73181780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91840 IEndB=       91840 NGot=   939524096 MDV=   868204177</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204177 LenY=   868180020</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=  11935 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523728 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=73096382.</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= 11935 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 8.57D+02 2.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 4.06D+02 4.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 1.24D+00 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 1.76D-03 6.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 3.69D-07 9.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 2.33D-11 6.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 4.93D-15 1.20D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 327 with 66 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 142.69 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">250.903 4.825 131.984 0.004 -0.005 45.196</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">503.078 4.745 335.498 0.007 -0.008 65.483</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">PT750.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-26T09:40:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.80920 -18.80904 -18.76739 -14.21941 -14.09426 -14.07398 -10.02352 -9.98724 -9.97579 -9.95976 -9.95111 -9.94928 -9.94417 -9.94281 -1.11753 -0.99075 -0.96280 -0.94922 -0.83439 -0.80800 -0.75070 -0.72677 -0.65498 -0.64183 -0.58068 -0.57684 -0.56317 -0.51540 -0.49562 -0.47791 -0.47657 -0.46481 -0.45489 -0.43135 -0.42555 -0.41861 -0.41389 -0.37683 -0.37336 -0.35794 -0.34703 -0.34027 -0.28698 -0.27702 -0.26883 -0.26560 -0.26462 -0.24708 -0.22950 -0.22898</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.14717 -0.11564 -0.06486 -0.04819 -0.01986 0.02102 0.04343 0.06700 0.07368 0.09114 0.09669 0.10468 0.12006 0.12704 0.14815 0.15384 0.17083 0.18915 0.19457 0.20916 0.21659 0.23005 0.23308 0.25353 0.25375 0.27304 0.27465 0.28462 0.30177 0.30392 0.30891 0.32643 0.33745 0.33826 0.35307 0.36052 0.36254 0.37364 0.38170 0.39583 0.39594 0.40858 0.44352 0.45704 0.47450 0.49481 0.49972 0.50726 0.52852 0.53463 0.54557 0.55367 0.55449 0.56587 0.58950 0.60533 0.63280 0.64046 0.64643 0.66742 0.68945 0.70157 0.71657 0.72530 0.75754 0.78102 0.79608 0.81086 0.86414 0.87310 0.89190 0.90501 0.95155 0.95854 0.97022 1.02234 1.04297 1.05386 1.07667 1.14908 1.15915 1.21903 1.25714 1.29860 1.36628 1.43015 1.45922 1.53822 1.59718 1.73275 22.23835 22.35397 22.49220 22.52180 22.57527 22.61767 22.67056 22.73968 31.33307 31.35622 31.47897 41.43916 41.48449 41.54356</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O N N N C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.201341 -0.206757 -0.191914 0.021697 0.033672 -0.318986 0.482547 0.384380 -0.509638 -0.368294 -0.356479 -0.181736 -0.357259 -0.010690 0.283569 0.293029 0.290521 0.245448 0.215112 0.291363 0.161756</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.201341 -0.206757 -0.191914 0.021697 0.033672 -0.027623 0.482547 0.384380 -0.226070 -0.075265 -0.065958 0.063712 -0.142147 0.151066</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.03980768e+00 -8.71228744e-01 7.87976216e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.50903374e+02 4.82505709e+00 1.31984153e+02 3.63305695e-03 -4.66019460e-03 4.51959370e+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">-0.0009 -0.0006 -0.0005 1.0321 4.7907 9.0390 38.1660 63.3295 66.3619</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">38.1360 63.1944 66.3612 107.6510 155.3397 168.0940 201.3520 264.9884 268.5112 298.9663 376.5258 385.2323 425.8225 428.6407 525.8943 536.7492 629.5877 652.6210 668.7528 688.5755 704.1395 770.0209 793.3117 829.3857 911.6032 913.8438 954.4315 959.2257 962.8077 985.7953 988.2442 1014.4473 1083.3648 1090.7412 1151.7239 1175.3000 1209.4364 1239.8037 1300.2080 1330.0779 1370.4411 1385.4235 1400.5353 1436.4117 1474.9290 1505.7496 1566.1281 1592.9023 1618.7259 1664.1933 2926.4604 2977.2026 3152.5708 3163.1237 3171.0448 3189.2976 3351.7257</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">8.8471 10.8957 7.6699 4.2958 11.5038 4.8522 3.8344 7.2370 2.8080 7.1983 8.1817 3.4878 3.3098 7.9609 6.4444 4.6248 6.4583 1.1994 8.7494 2.2689 5.6122 8.4647 7.9949 1.4431 4.1821 1.4373 1.6034 1.5693 1.4041 5.5589 5.3162 1.3682 1.9419 1.5396 3.6279 1.1627 5.3317 2.1401 1.4656 1.5550 10.5940 1.2185 4.6654 3.5683 2.3641 1.9758 6.6193 5.7977 7.0140 5.8645 1.0863 1.0875 1.0882 1.0920 1.0949 1.0967 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0076 0.0256 0.0199 0.0293 0.1636 0.0808 0.0916 0.2994 0.1193 0.3791 0.6834 0.3050 0.3536 0.8618 1.0501 0.7850 1.5083 0.3010 2.3055 0.6338 1.6395 2.9571 2.9645 0.5849 2.0476 0.7072 0.8606 0.8508 0.7669 3.1828 3.0590 0.8296 1.3429 1.0792 2.8353 0.9463 4.5950 1.9381 1.4598 1.6208 11.7228 1.3780 5.3917 4.3378 3.0302 2.6394 9.5656 8.6672 10.8283 9.5696 5.4815 5.6794 6.3721 6.4375 6.4871 6.5727 7.1227</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">11.2993 2.1509 12.1951 10.5363 1.3558 15.6233 24.6110 0.9871 0.6255 6.6635 0.1502 0.1415 0.1961 0.6925 0.3641 4.4703 3.6232 89.4348 23.4482 36.2844 13.7116 6.2620 47.5519 31.1572 7.8727 0.4177 10.0440 49.6943 0.3956 0.8702 4.8531 1.9272 12.3559 25.4064 340.7243 16.2055 315.3773 14.0321 3.3613 17.0026 112.5586 35.2040 3.1343 16.5018 71.7523 148.8083 16.6274 4.0781 0.4026 381.9322 116.9611 48.3222 5.3876 3.1884 5.0930 3.8029 5.6489</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.26 0.00 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.27 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 -0.29 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 -0.40 0.00 0.00 -0.35 0.00 0.00 0.06 0.00 0.00 0.56 0.00 0.00 -0.49 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.20 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 0.20 0.00 0.00 0.38 0.00 0.00 0.27 -0.03 0.19 0.00 0.15 0.09 0.00 0.26 0.29 0.00 0.03 0.09 0.00 0.02 -0.15 0.00 -0.07 0.00 0.00 -0.02 -0.20 0.00 -0.03 -0.03 0.00 0.02 -0.12 0.00 -0.11 -0.20 0.00 -0.13 -0.03 0.00 -0.17 -0.11 0.00 -0.01 -0.22 0.00 0.03 0.23 0.00 0.10 -0.11 0.00 -0.15 -0.27 0.00 -0.16 0.04 0.00 -0.25 -0.11 0.00 -0.04 -0.22 0.00 -0.23 -0.01 0.00 -0.13 0.38 0.00 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 0.05 0.00 0.00 0.23 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 -0.18 0.00 0.00 0.33 0.00 0.00 -0.01 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 0.18 0.00 0.00 -0.40 0.00 0.00 -0.51 -0.05 -0.22 0.00 -0.41 -0.03 0.00 0.49 0.03 0.00 -0.17 -0.03 0.00 0.05 -0.18 0.00 0.10 -0.22 0.00 -0.03 0.13 0.00 -0.05 0.15 0.00 -0.04 0.16 0.00 -0.07 0.13 0.00 -0.04 0.15 0.00 -0.06 0.13 0.00 0.09 -0.04 0.00 0.19 -0.04 0.00 -0.03 0.17 0.00 -0.07 0.12 0.00 -0.05 0.16 0.00 -0.07 0.13 0.00 0.25 -0.02 0.00 0.07 -0.22 0.00 0.01 0.12 0.00 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 -0.23 0.00 0.00 0.22 0.00 0.00 -0.23 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 -0.30 0.00 0.00 0.48 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               <property>
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