<?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">000206959</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.38295"
                        y3="0.28494"
                        z3="-0.15127"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.19301"
                        y3="-1.57416"
                        z3="0.35207"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.03995"
                        y3="-0.6174"
                        z3="-1.13069"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.87523"
                        y3="0.65388"
                        z3="0.78409"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.96763"
                        y3="-1.34606"
                        z3="0.11425"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.21839"
                        y3="0.15305"
                        z3="-1.12563"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.05629"
                        y3="1.60845"
                        z3="-0.70607"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.84776"
                        y3="1.69008"
                        z3="0.6114"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.90868"
                        y3="-0.38423"
                        z3="-0.00644"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.26535"
                        y3="-0.50825"
                        z3="-0.20958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.48754"
                        y3="-0.19259"
                        z3="0.66569"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.6382"
                        y3="0.13706"
                        z3="-2.17172"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.63372"
                        y3="2.10266"
                        z3="-1.51576"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.90026"
                        y3="2.16137"
                        z3="-0.62036"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.15932"
                        y3="1.62785"
                        z3="1.48688"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.36186"
                        y3="2.67712"
                        z3="0.68463"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.95017"
                        y3="-1.5824"
                        z3="-1.45237"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.64581"
                        y3="-2.29171"
                        z3="0.29437"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.66401"
                        y3="-1.07599"
                        z3="0.81014"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.21561"
                        y3="-0.08802"
                        z3="1.72047"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.3032"
                        y3="0.48083"
                        z3="0.3826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7129"
                        y3="-1.23667"
                        z3="0.42432"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <formula concise="C6H11N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.0831</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/C6H11N3O2/c1-11-5(10)4-2-3-8-6(7)9-4/h4,9H,2-3,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,8,6,10,9,5,4,3,2,1/CRV:5.3,6.3,8.2,10.1/rA:22OO1NN2NCCCC3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3s4s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s5;s5;s11;s11;s11;/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-14996.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=000206959.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">000206959</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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 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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">10 11 10 6 9 17 8 9 9 18 19 7 10 12 8 13 14 15 16 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3717 1.4545 1.207 1.4755 1.4398 1.0212 1.4694 1.3053 1.4356 1.015 1.0209 1.5394 1.5403 1.1273 1.5391 1.1105 1.1082 1.1155 1.1153 1.0943 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">10 6 6 9 8 9 9 18 3 3 3 7 7 10 6 6 6 8 8 13 4 4 4 7 7 15 3 3 4 1 1 2 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">11 9 17 17 9 18 19 19 7 10 12 10 12 12 8 13 14 13 14 14 7 15 16 15 16 16 4 5 5 2 6 6 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">116.9217 115.2986 114.8063 116.8765 120.5033 113.9058 112.5341 109.9852 110.026 110.9487 107.8788 111.4139 109.4375 107.0172 112.0373 108.3497 109.8034 109.4582 110.5612 106.449 115.0093 107.4556 107.1002 110.579 109.8881 106.3995 125.8912 113.7157 120.0552 122.6638 109.3179 127.9622 108.7419 102.6256 110.2133 112.0584 110.7758 112.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">11 11 10 10 10 9 9 9 17 17 17 6 6 17 17 9 9 9 8 8 18 18 19 19 3 3 3 10 10 10 12 12 12 3 3 7 7 12 12 6 6 6 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 10 11 11 11 6 6 6 6 6 6 9 9 9 9 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">2 6 20 21 22 7 10 12 7 10 12 4 5 4 5 7 15 16 3 5 3 4 3 4 8 13 14 8 13 14 8 13 14 1 2 1 2 1 2 4 15 16 4 15 16 4 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-2.0238 -179.497 -72.6551 168.5021 48.9514 -43.1283 80.6265 -162.4519 176.5792 -59.6661 57.2555 19.6558 -167.0645 159.1031 -27.6172 12.5939 -110.9984 135.0234 -3.0354 -175.9249 64.0243 -122.264 -169.9133 3.7984 51.9797 -68.8767 175.2414 -71.504 167.6397 51.7578 170.3478 49.4914 -66.3905 -175.5506 7.1475 -52.5934 130.1047 67.0005 -110.3013 -37.2644 84.6543 -158.1823 82.9483 -155.133 -37.9696 -160.098 -38.1793 78.9841</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">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|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">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3916 NPrTT= 19965 LenC2= 3756 LenP2D= 13295.</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= 132 RedAO= T EigKep= 3.40D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 22 out of a maximum of 118</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="60">0.00016 0.00108 0.00131 0.00338 0.00569 0.00775 0.01622 0.01976 0.02029 0.03130 0.03501 0.03930 0.04157 0.04703 0.05303 0.05670 0.06056 0.06394 0.07794 0.08460 0.10180 0.10526 0.11807 0.12671 0.14267 0.15649 0.15917 0.15995 0.16018 0.16059 0.16858 0.17729 0.20386 0.23638 0.24113 0.24650 0.25631 0.26046 0.27144 0.28048 0.28926 0.30967 0.32017 0.32130 0.32341 0.32581 0.32859 0.34257 0.34269 0.34524 0.36530 0.37272 0.39261 0.43108 0.44183 0.45013 0.48216 0.51246 0.62737 0.95872</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.17850324D-08.</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">0.00178738 0.00000266 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000251 0.00000084 0.00000084</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="108">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 A36 A37 A38 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 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="108">2.64602 2.80394 2.35737 2.75194 2.65733 1.92321 2.79810 2.48142 2.65721 1.92779 1.92704 2.94653 2.92139 2.09075 2.92683 2.08947 2.08436 2.09971 2.09085 2.08408 2.07655 2.08445 2.01867 2.09999 2.09381 2.08609 2.05639 2.07270 1.98591 2.03715 1.90147 1.95315 1.91155 1.94748 1.89264 1.85611 1.91971 1.86977 1.92086 1.91449 1.94306 1.89433 2.00460 1.89063 1.88848 1.91485 1.90729 1.85174 2.20307 1.98588 2.09376 2.15076 1.90978 2.22257 1.92316 1.83004 1.92356 1.94145 1.90421 1.94070 -0.01246 -3.14152 -1.04146 -3.13217 1.06099 -0.57668 1.58516 -2.64420 2.47736 -1.64399 0.40983 0.10101 -3.07362 -2.95341 0.15515 0.34892 -1.79830 2.48465 0.03441 -3.07229 0.68488 -2.48747 -3.09628 0.01456 0.89558 -1.18426 3.04259 -1.26962 2.93373 0.87739 2.97494 0.89510 -1.16123 3.03181 -0.09660 -1.11558 2.03919 0.94509 -2.18332 -0.81473 1.31945 -2.94029 1.23754 -2.91147 -0.88802 -2.94866 -0.81448 1.20897</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="108">0.00005 -0.00002 0.00007 0.00004 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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="108">0.00001 0.00000 -0.00001 0.00000 0.00009 0.00002 -0.00006 -0.00004 -0.00003 -0.00002 -0.00001 0.00005 -0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00010 -0.00006 0.00001 0.00003 0.00010 0.00008 0.00003 0.00003 0.00004 -0.00027 0.00006 0.00010 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00007 -0.00005 0.00000 0.00000 0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00009 0.00008 0.00004 0.00002 -0.00002 0.00002 -0.00001 -0.00005 -0.00016 -0.00057 0.00126 0.00121 0.00126 0.00046 0.00017 0.00034 -0.00085 -0.00115 -0.00097 -0.00043 -0.00036 0.00088 0.00094 0.00026 0.00024 0.00020 0.00004 -0.00003 -0.00043 -0.00037 -0.00009 -0.00003 -0.00016 -0.00016 -0.00011 -0.00004 -0.00005 0.00001 -0.00005 -0.00005 0.00000 -0.00276 -0.00318 -0.00289 -0.00331 -0.00289 -0.00332 -0.00019 -0.00019 -0.00015 -0.00015 -0.00015 -0.00011 -0.00023 -0.00023 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="108">0.00011 -0.00006 0.00005 0.00014 0.00002 0.00003 0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00007 -0.00012 -0.00001 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00014 0.00005 0.00010 0.00009 -0.00002 -0.00002 -0.00002 0.00004 -0.00007 -0.00002 -0.00002 0.00006 -0.00005 0.00000 0.00003 -0.00005 0.00006 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00005 0.00002 -0.00016 -0.00013 -0.00096 -0.00094 -0.00099 0.00038 0.00039 0.00029 -0.00003 -0.00002 -0.00012 -0.00031 -0.00038 0.00010 0.00003 0.00035 0.00039 0.00033 -0.00011 -0.00004 -0.00081 -0.00088 -0.00034 -0.00040 -0.00012 -0.00004 -0.00010 -0.00013 -0.00006 -0.00011 -0.00007 0.00001 -0.00005 -0.00055 -0.00053 -0.00048 -0.00045 -0.00048 -0.00045 -0.00022 -0.00022 -0.00021 -0.00028 -0.00027 -0.00027 -0.00028 -0.00027 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="108">0.00011 -0.00007 0.00004 0.00014 0.00011 0.00005 -0.00004 -0.00005 -0.00006 -0.00001 -0.00001 -0.00003 -0.00014 -0.00005 0.00006 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00013 -0.00004 0.00002 0.00017 0.00015 0.00018 0.00012 0.00001 0.00003 -0.00029 0.00011 0.00003 0.00000 0.00001 0.00007 -0.00007 0.00002 -0.00004 -0.00010 0.00006 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00006 0.00006 0.00003 -0.00007 0.00005 0.00006 0.00005 0.00000 -0.00002 -0.00006 -0.00003 -0.00032 -0.00070 0.00031 0.00027 0.00027 0.00084 0.00056 0.00062 -0.00088 -0.00116 -0.00110 -0.00074 -0.00074 0.00098 0.00098 0.00060 0.00063 0.00052 -0.00007 -0.00007 -0.00125 -0.00125 -0.00043 -0.00043 -0.00028 -0.00021 -0.00021 -0.00018 -0.00010 -0.00011 -0.00012 -0.00004 -0.00004 -0.00331 -0.00371 -0.00336 -0.00376 -0.00337 -0.00377 -0.00041 -0.00041 -0.00035 -0.00044 -0.00043 -0.00038 -0.00051 -0.00051 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="108">2.64613 2.80387 2.35741 2.75207 2.65744 1.92326 2.79807 2.48138 2.65715 1.92778 1.92703 2.94651 2.92125 2.09071 2.92689 2.08947 2.08439 2.09969 2.09084 2.08409 2.07656 2.08446 2.01866 2.10003 2.09368 2.08605 2.05641 2.07287 1.98606 2.03734 1.90159 1.95316 1.91157 1.94718 1.89274 1.85614 1.91972 1.86978 1.92093 1.91442 1.94307 1.89430 2.00450 1.89069 1.88850 1.91485 1.90727 1.85179 2.20308 1.98582 2.09382 2.15079 1.90971 2.22262 1.92323 1.83009 1.92356 1.94143 1.90415 1.94067 -0.01278 3.14096 -1.04115 -3.13190 1.06127 -0.57583 1.58572 -2.64358 2.47648 -1.64515 0.40874 0.10027 -3.07436 -2.95243 0.15613 0.34952 -1.79767 2.48518 0.03434 -3.07236 0.68363 -2.48872 -3.09671 0.01412 0.89530 -1.18446 3.04238 -1.26980 2.93363 0.87729 2.97482 0.89506 -1.16128 3.02849 -0.10031 -1.11895 2.03543 0.94172 -2.18709 -0.81515 1.31904 -2.94065 1.23710 -2.91189 -0.88839 -2.94917 -0.81498 1.20852</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">0.000067 0.000012 0.007338 0.001787</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">-4.061335e-08</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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">10 11 10 6 9 17 8 9 9 18 19 7 10 12 8 13 14 15 16 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4002 1.4838 1.2475 1.4563 1.4062 1.0177 1.4807 1.3131 1.4061 1.0201 1.0197 1.5592 1.5459 1.1064 1.5488 1.1057 1.103 1.1111 1.1064 1.1028 1.0989 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">10 6 6 9 8 9 9 18 3 3 3 7 7 10 6 6 6 8 8 13 4 4 4 7 7 15 3 3 4 1 1 2 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">11 9 17 17 9 18 19 19 7 10 12 10 12 12 8 13 14 13 14 14 7 15 16 15 16 16 4 5 5 2 6 6 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">115.6614 120.3203 119.9665 119.5244 117.8223 118.7572 113.7841 116.7204 108.9464 111.9075 109.5236 111.5822 108.44 106.3471 109.9914 107.1297 110.0572 109.6919 111.3289 108.5373 114.8552 108.3249 108.2018 109.7128 109.2794 106.0968 126.2269 113.7826 119.9639 123.2294 109.4224 127.3437 110.1892 104.8538 110.2121 111.237 109.1033 111.1938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">11 11 10 10 10 9 9 9 17 17 17 6 6 17 17 9 9 9 8 8 18 18 19 19 3 3 3 10 10 10 12 12 12 3 3 7 7 12 12 6 6 6 13 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">10 10 11 11 11 6 6 6 6 6 6 9 9 9 9 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">2 6 20 21 22 7 10 12 7 10 12 4 5 4 5 7 15 16 3 5 3 4 3 4 8 13 14 8 13 14 8 13 14 1 2 1 2 1 2 4 15 16 4 15 16 4 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-0.7138 180.0041 -59.671 -179.46 60.7905 -33.0411 90.8231 -151.5015 141.9422 -94.1937 23.4817 5.7875 -176.1052 -169.2179 8.8894 19.9914 -103.0347 142.3602 1.9715 -176.0293 39.2407 -142.5216 -177.4037 0.8339 51.3128 -67.8529 174.3277 -72.7439 168.0903 50.2709 170.4513 51.2855 -66.5338 173.7097 -5.5349 -63.9181 116.8373 54.1496 -125.095 -46.6809 75.5987 -168.4663 70.9058 -166.8147 -50.8797 -168.9457 -46.6662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.38295"
                                 y3="0.284941"
                                 z3="-0.151273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.193011"
                                 y3="-1.574164"
                                 z3="0.352071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.039947"
                                 y3="-0.617401"
                                 z3="-1.130689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.875226"
                                 y3="0.653875"
                                 z3="0.784085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.967627"
                                 y3="-1.346056"
                                 z3="0.114245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.218392"
                                 y3="0.153051"
                                 z3="-1.125627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.056285"
                                 y3="1.608445"
                                 z3="-0.706074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.847756"
                                 y3="1.690082"
                                 z3="0.6114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.908683"
                                 y3="-0.384228"
                                 z3="-0.006441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.26535"
                                 y3="-0.50825"
                                 z3="-0.20958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.487541"
                                 y3="-0.192592"
                                 z3="0.665686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.638198"
                                 y3="0.137059"
                                 z3="-2.171716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.633715"
                                 y3="2.102657"
                                 z3="-1.515755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.900256"
                                 y3="2.161369"
                                 z3="-0.620364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.159318"
                                 y3="1.627849"
                                 z3="1.48688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.361863"
                                 y3="2.67712"
                                 z3="0.684625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.950165"
                                 y3="-1.582396"
                                 z3="-1.452367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.645808"
                                 y3="-2.291712"
                                 z3="0.294371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.664007"
                                 y3="-1.075992"
                                 z3="0.810135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.215605"
                                 y3="-0.088024"
                                 z3="1.720466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.303198"
                                 y3="0.480832"
                                 z3="0.382599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.712899"
                                 y3="-1.236666"
                                 z3="0.42432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H11N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.0831</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N3O2/c1-11-5(10)4-2-3-8-6(7)9-4/h4,9H,2-3,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,8,6,10,9,5,4,3,2,1/CRV:5.3,6.3,8.2,10.1/rA:22OO1NN2NCCCC3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3s4s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s5;s5;s11;s11;s11;/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">1.9908915 0.7612439 0.6600617</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.04572 0.00994 0.04321 0.05288 0.08554 0.09648 0.10481 0.11477 0.12035 0.13594 0.15160 0.15386 0.15578 0.16786 0.17091 0.17335 0.18989 0.20892 0.21718 0.22063 0.22688 0.23586 0.24910 0.25881 0.28132 0.28958 0.30268 0.31711 0.32118 0.35440 0.36850 0.37630 0.38710 0.39840 0.40119 0.42704 0.43917 0.46440 0.46850 0.49293 0.50507 0.52100 0.54493 0.55520 0.57288 0.60253 0.61435 0.65727 0.68216 0.69503 0.73413 0.77985 0.79470 0.81499 0.82156 0.84023 0.86067 0.87322 0.90098 0.92085 0.93874 0.94860 0.97729 0.98311 1.01202 1.05706 1.06785 1.08386 1.09794 1.12791 1.15820 1.17359 1.28556 1.32021 1.43890 1.46455 1.53041 1.66447 1.72146 22.37627 22.44394 22.50177 22.54958 22.60625 22.65806 31.45888 31.51290 31.57261 41.50068 41.54140</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="132">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  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="132">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="132">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">1.13233 0.85934 0.94825 0.87495 1.02149 1.21959 1.20428 0.17833 0.40783 0.41071 1.13245 0.85921 0.97426 0.83023 1.26656 1.07346 1.07214 0.42837 0.23609 0.33070 1.15924 0.83110 0.82755 0.73930 0.99362 1.00539 1.08231 0.18220 0.19440 0.31418 1.15967 0.83049 0.87495 0.70365 1.00710 0.91096 1.03074 0.25096 -0.00046 0.28919 1.15928 0.83110 0.83674 0.77242 0.98627 0.94634 1.16260 0.26488 0.16546 0.49025 1.17434 0.81407 0.72771 0.62874 0.80329 0.87591 0.92124 0.05030 0.03982 0.18592 1.17425 0.81424 0.72312 0.63445 0.93073 0.84612 0.89872 0.18616 0.10336 0.11282 1.17431 0.81428 0.73057 0.63958 0.86315 0.88010 0.89653 0.17775 0.16617 0.14911 1.17447 0.81451 0.77857 0.24287 0.81595 0.87269 0.82130 0.11329 0.08585 0.16014 1.17459 0.81388 0.80822 0.22852 0.83486 0.83251 0.79837 0.07019 0.10171 0.12038 1.17433 0.81432 0.75382 0.66472 0.79121 0.96670 0.89128 0.11996 0.17941 0.14828 0.50395 0.23525 0.51077 0.25562 0.50758 0.25813 0.51124 0.27539 0.51080 0.26650 0.49907 0.21158 0.50424 0.21050 0.49469 0.19713 0.51440 0.24480 0.51497 0.25067 0.51207 0.24449</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.4458 -61.9010 -65.5090</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0919 -0.4732 0.2046</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5061 1.0510 -2.5571 5.0919 -0.4732 0.2046</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">46.4483 -2.0032 7.7429 -16.0981 -15.3104 27.9492 10.9254 -3.0670 0.4122 12.3179</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1384.7452 -495.1675 -271.9609 9.3016 -48.1867 17.1431 2.3181 -15.5205 -1.8375 -326.5499 -314.1274 -128.4350 -34.1560 -17.7234 1.6328</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="2.526643"
                                 y3="0.247245"
                                 z3="-0.273456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.238345"
                                 y3="-1.387048"
                                 z3="0.775603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.981695"
                                 y3="-0.713596"
                                 z3="-0.915296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.016939"
                                 y3="0.689685"
                                 z3="0.770894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.067198"
                                 y3="-1.280599"
                                 z3="0.022022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.23674"
                                 y3="0.080124"
                                 z3="-0.993554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.107157"
                                 y3="1.567958"
                                 z3="-0.678423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.903713"
                                 y3="1.658074"
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.992233"
                                 y3="-0.374366"
                                 z3="0.001838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.338543"
                                 y3="-0.460278"
                                 z3="-0.05339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.682469"
                                 y3="-0.162151"
                                 z3="0.562047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.648239"
                                 y3="0.025701"
                                 z3="-2.019117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.728565"
                                 y3="1.942357"
                                 z3="-1.512838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.81701"
                                 y3="2.168305"
                                 z3="-0.632624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.216549"
                                 y3="1.51262"
                                 z3="1.507746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.319105"
                                 y3="2.677872"
                                 z3="0.754718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.138511"
                                 y3="-1.470783"
                                 z3="-1.576984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.869794"
                                 y3="-2.278103"
                                 z3="-0.059878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.819178"
                                 y3="-1.012588"
                                 z3="0.656511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.443503"
                                 y3="-0.034536"
                                 z3="1.631101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.501551"
                                 y3="0.502978"
                                 z3="0.255121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.934594"
                                 y3="-1.219073"
                                 z3="0.372165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C6H11N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.0831</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N3O2/c1-11-5(10)4-2-3-8-6(7)9-4/h4,9H,2-3,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,8,6,10,9,5,4,3,2,1/CRV:5.3,6.3,8.2,10.1/rA:22OO1NN2NCCCC3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3s4s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.330483 0.000000 3.693725 2.870759 0.000000 4.683007 3.861310 2.425729 0.000000 5.806261 4.372289 2.355712 2.354967 0.000000 2.406268 2.507134 1.456262 2.926416 3.714696 0.000000 2.974085 3.557616 2.454876 2.553263 4.167342 1.559239 0.000000 3.821601 3.725288 2.840954 1.480693 3.702270 2.545839 1.548812 0.000000 4.569729 3.472876 1.406200 1.313112 1.406134 2.483080 2.790858 2.394088 0.000000 1.400214 1.247466 2.488083 3.641582 4.482094 1.545934 2.567967 3.163128 3.332341 0.000000 1.483781 2.742211 4.923521 5.766497 6.862984 3.788356 4.346643 4.934923 5.706234 2.441645 0.000000 2.573872 3.186620 2.102775 3.915125 4.435892 1.106379 2.178679 3.490025 3.349090 2.139341 3.988013 0.000000 3.873738 4.493399 2.734084 2.905946 4.267603 2.160875 1.105699 2.185292 3.042746 3.489352 5.309550 2.413602 0.000000 2.596597 3.847228 3.408900 3.491053 5.235511 2.197154 1.102995 2.204117 3.841818 2.741707 3.881896 2.557655 1.792940 0.000000 3.506987 3.325782 3.378256 2.112245 4.258597 2.917879 2.189603 1.111121 2.996920 2.957665 4.347591 3.923971 3.093664 2.465634 0.000000 4.664211 4.802558 3.795371 2.107160 4.388868 3.496484 2.180508 1.106430 3.214979 4.190956 5.754876 4.312611 2.455917 2.597568 1.772144 0.000000 4.252547 3.345314 1.017721 3.309349 2.512533 2.153374 3.332425 3.845785 2.103247 3.078678 5.434135 2.372219 3.438269 4.237788 4.389336 4.762435 0.000000 5.961923 4.285885 2.596987 3.197704 1.020143 4.010429 4.775662 4.456271 2.097173 4.584172 6.913479 4.639255 4.950579 5.804404 4.885359 5.256415 2.439409 0.000000 6.536165 5.072765 3.257496 2.481709 1.019745 4.513003 4.713848 3.953791 2.042951 5.235560 7.550289 5.309881 4.794753 5.768378 4.481095 4.458643 3.519150 1.736684 0.000000 2.132457 2.724682 5.150499 5.575023 6.821366 4.145515 4.528695 4.767817 5.684823 2.729400 1.102845 4.597959 5.585572 4.107971 3.975537 5.550463 5.774901 6.910190 7.392763 0.000000 2.060353 3.806785 5.737239 6.541528 7.779552 4.463922 4.821397 5.541166 6.557676 3.320792 1.098861 4.499774 5.705401 4.139715 4.984868 6.233762 6.250011 7.884818 8.467147 1.817060 0.000000 2.132896 2.731435 5.107148 6.262834 7.010811 4.150569 5.020660 5.635832 5.998162 2.737946 1.103044 4.250627 5.940785 4.712034 5.097419 6.552395 5.440491 6.899848 7.761731 1.797002 1.816755 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1438928 0.7024060 0.6232044</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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3916 NPrTT= 19965 LenC2= 3733 LenP2D= 13200.</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= 132 RedAO= T EigKep= 3.40D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22.</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">-548.993813604875</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.071128854609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077315249734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.146003886248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074875031639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.677574725075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.468429161173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.189672640075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.512097915000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.231817668005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042145027930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.237887173376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006069505371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238041458455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154285079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238050858598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009400144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238052960428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002101830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238249033849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196073421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238249534446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000500596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238249354274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000180171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238249613712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238249627531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238249627831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238249627906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238249627911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.238249627900</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">-549.238249628</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.469927793436e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.584927836334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.383152591797e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72450 IEndB=       72450 NGot=   939524096 MDV=   900920616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920616 LenY=   900902751</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=   8778 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">1.26000559e+00 -1.60089154e-01 -2.55252449e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001796851 0.016926708 -0.009153402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010445166 -0.060869733 0.030088873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130854 0.006503647 0.017219301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005632071 -0.003601453 0.004176980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010826008 0.008730370 0.002538400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001817598 -0.007008687 -0.011101493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001727060 0.014647556 -0.009161729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002004222 0.003755001 0.004646218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005987169 -0.006450566 -0.013509826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000736815 0.046537600 -0.030053001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006427284 0.003280107 -0.001173889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002973001 0.001210779 0.011396087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136769 -0.004013121 0.001380476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002205040 -0.002771996 -0.000377088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001983985 0.000801021 -0.002459299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004892239 -0.003241629 -0.000116438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004567485 -0.002033286 -0.002087689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003238001 -0.011999322 -0.005114615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001666428 0.006920667 0.001159058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002372506 -0.001482644 0.006563723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005880002 -0.000973949 0.003803084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002853113 -0.004867067 0.001336271</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060869733</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012435369</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">-549.248526428835</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248889216556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000362787720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248891182705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001966150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248891923241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000740536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248930189109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038265867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248930175713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248930302692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248930592602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248930603722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248930603901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248930604015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248930604038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-549.248930604</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.467316495358e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.571806592601e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.320548828969e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72450 IEndB=       72450 NGot=   939524096 MDV=   900920616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920616 LenY=   900902751</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=   8778 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="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-18.811835 -18.765800 -14.011970 -13.993187 -13.946374 -10.028368 -9.983077 -9.962670 -9.954949 -9.909502 -9.902080 -1.012109 -0.935311 -0.892039 -0.810017 -0.780155 -0.712139 -0.664537 -0.617337 -0.574734 -0.532331 -0.503168 -0.482383 -0.464251 -0.449130 -0.427344 -0.418023 -0.403797 -0.396287 -0.386619 -0.375257 -0.356362 -0.349555 -0.328650 -0.314486 -0.306302 -0.296326 -0.262256 -0.231525 -0.205274 -0.180911 -0.167841 -0.051004 0.023558 0.039547 0.050218 0.084139 0.089603 0.109110 0.116320 0.124356 0.133157 0.146829 0.156380 0.164903 0.166239 0.168853 0.182950 0.185403 0.206192 0.218179 0.221383 0.229449 0.238076 0.252426 0.268497 0.287012 0.292730 0.308393 0.312861 0.326257 0.350937 0.358066 0.374850 0.381496 0.400107 0.404272 0.415666 0.439998 0.461886 0.464006 0.489138 0.497750 0.514130 0.528663 0.563807 0.581205 0.602687 0.628916 0.654333 0.691961 0.705672 0.734320 0.774904 0.799966 0.806743 0.818511 0.831901 0.853196 0.872679 0.897738 0.922257 0.935902 0.960683 0.994510 1.006781 1.037199 1.048508 1.080848 1.092059 1.105658 1.139817 1.158771 1.180975 1.292388 1.324336 1.414370 1.470698 1.506514 1.676554 1.712396 22.377388 22.431288 22.498449 22.559045 22.608667 22.648972 31.458101 31.517953 31.576234 41.498833 41.541456</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">29.116134 29.116859 22.046472 22.047126 22.047498 15.956632 15.960433 15.958509 15.958593 15.958708 15.957180 2.489931 2.816700 1.832473 1.905128 1.903763 1.661364 1.657917 1.601323 1.589542 1.715631 1.383917 1.622701 1.412249 1.380600 1.345942 1.830149 1.365636 1.660096 1.361262 1.516607 1.387542 1.490077 1.313121 1.963436 1.453739 1.515571 2.306877 2.395208 1.793240 1.840640 1.729300 2.268426 1.973281 2.020625 1.266453 1.336456 1.300419 1.449265 1.263709 1.321455 1.258846 1.695903 1.704031 1.385250 1.366462 1.329928 1.437234 1.474112 1.890460 1.715516 1.536873 1.628593 1.716215 1.362979 1.518434 1.350954 2.106181 1.397253 1.790099 1.827245 1.635587 2.102615 1.893285 1.761136 2.169292 2.103332 1.838677 2.129077 2.073781 1.892314 2.329518 2.465758 2.841141 2.917858 2.073938 2.829602 2.069583 2.252301 2.236548 2.359227 2.122289 2.411081 2.592225 2.720359 2.524088 2.891353 2.763489 2.742563 2.803999 2.651942 2.870427 3.212614 3.071742 2.979425 2.758653 2.536615 2.581375 2.664218 2.690741 2.670042 2.789986 2.793970 2.772842 3.190979 3.074793 3.181012 3.798686 3.885710 5.064698 5.335203 57.405928 57.399827 57.391196 57.410681 57.396468 57.375298 80.071907 80.073967 80.070052 105.849087 105.841220</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.467316495358D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2014.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T06:12:02.000+01:00</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N N C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.257087 -0.203463 -0.329294 -0.057222 -0.615363 -0.221343 -0.423973 -0.491535 0.120359 0.216778 -0.504020 0.260794 0.233605 0.234287 0.213367 0.222703 0.289351 0.285256 0.308185 0.240807 0.234363 0.243447</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                               dictRef="x:label"
                               size="132">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="132">1.13241 0.85929 0.95167 0.89170 0.99053 1.21856 1.20425 0.17196 0.42917 0.42209 1.13254 0.85913 0.97890 0.85162 1.28700 1.03784 1.04884 0.44050 0.28488 0.29668 1.15904 0.83134 0.81137 0.69122 0.98864 1.06931 1.08108 0.16360 0.30270 0.29363 1.15969 0.83049 0.87485 0.71274 1.01615 0.90772 1.01675 0.24573 0.03250 0.28801 1.15914 0.83129 0.82375 0.74911 0.99641 0.96077 1.17565 0.26574 0.17538 0.50555 1.17433 0.81409 0.72795 0.62332 0.80709 0.86997 0.92692 0.03969 0.04874 0.16492 1.17428 0.81424 0.72419 0.63750 0.92539 0.83672 0.90185 0.19491 0.10046 0.11867 1.17431 0.81427 0.73005 0.64410 0.85272 0.89389 0.89031 0.16415 0.18351 0.13757 1.17444 0.81456 0.78206 0.17273 0.81709 0.87591 0.83425 0.10854 0.06675 0.15741 1.17470 0.81389 0.81013 0.25450 0.82529 0.78469 0.80822 0.04891 0.11673 0.11915 1.17437 0.81434 0.75184 0.67108 0.77613 0.96257 0.88985 0.11739 0.18986 0.15388 0.51198 0.22948 0.51261 0.25687 0.51046 0.25780 0.51287 0.27513 0.51491 0.26370 0.49708 0.20808 0.49642 0.21260 0.48996 0.18875 0.50977 0.24609 0.51308 0.25328 0.50989 0.24893</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N N C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.271634 -0.217929 -0.391933 -0.084626 -0.642791 -0.197009 -0.428207 -0.484889 0.196272 0.243789 -0.501299 0.258541 0.230520 0.231741 0.212002 0.221391 0.294841 0.290975 0.321293 0.244143 0.233633 0.241176</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.39498278e-01 -3.52709300e-01 -9.10060134e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3880 -0.8965 -2.3131</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4434</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.0242 -61.5861 -65.4454</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6913 2.9122 2.9752</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.6610 0.0992 -3.7602 7.6913 2.9122 2.9752</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.6067 -7.5026 -7.0455 -17.6304 -26.8189 18.4563 5.2830 -3.0762 -6.8684 8.8817</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1447.2976 -455.6172 -250.7697 49.0778 -27.5349 25.5846 13.0880 -9.2203 6.1570 -330.9539 -341.5335 -123.4454 -20.7635 -9.8636 4.9908</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">-549.2489306</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.644E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.225E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7218642,0.0737304,-2.7955946,5.7183062,2.165186,2.2119757</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H11N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9394983 -0.3527093 -0.9100601</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="2.5266427"
                        y3="0.24724516"
                        z3="-0.27345645">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000060065 0.000014885 0.000006783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014143 -0.000051738 0.000042057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001598 -0.000036245 -0.000000674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001862 -0.000017655 -0.000025947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007976 0.000001126 -0.000009988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031429 0.000067572 0.000018643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024463 -0.000023867 -0.000027916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014826 0.000011837 0.000028298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000023111 0.000021825 0.000035258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000043302 0.000036194 -0.000053581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000030913 0.000018149 -0.000013978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009524 -0.000006815 0.000007561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000157 -0.000000396 0.000005289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001184 0.000005008 0.000008510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006272 -0.000002373 -0.000005272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000747 -0.000004778 -0.000001813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000676 -0.000012992 -0.000023836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001223 -0.000012866 -0.000026403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007370 -0.000001495 -0.000007149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001014 -0.000004717 0.000016918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006111 0.000003198 0.000015992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002660 -0.000003858 0.000011248</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.23834513"
                        y3="-1.38704791"
                        z3="0.77560273"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.9816949"
                        y3="-0.71359556"
                        z3="-0.91529604"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.01693901"
                        y3="0.68968472"
                        z3="0.77089373"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.06719768"
                        y3="-1.28059884"
                        z3="0.02202163"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.23673992"
                        y3="0.08012367"
                        z3="-0.99355374"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.10715706"
                        y3="1.56795841"
                        z3="-0.67842263"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90371269"
                        y3="1.65807365"
                        z3="0.64679362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.99223286"
                        y3="-0.37436642"
                        z3="0.00183774"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.33854293"
                        y3="-0.46027758"
                        z3="-0.05339028"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.68246899"
                        y3="-0.16215079"
                        z3="0.56204663"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.64823856"
                        y3="0.02570133"
                        z3="-2.01911729"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.72856533"
                        y3="1.94235661"
                        z3="-1.51283787"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.81701011"
                        y3="2.16830534"
                        z3="-0.63262373"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.21654896"
                        y3="1.51262007"
                        z3="1.50774578"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3191048"
                        y3="2.67787211"
                        z3="0.75471774"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.13851127"
                        y3="-1.47078328"
                        z3="-1.57698426"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.86979391"
                        y3="-2.27810322"
                        z3="-0.05987798"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.81917773"
                        y3="-1.01258753"
                        z3="0.65651085"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.44350341"
                        y3="-0.0345358"
                        z3="1.63110098"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.50155055"
                        y3="0.50297799"
                        z3="0.25512052"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.93459389"
                        y3="-1.21907314"
                        z3="0.37216533"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.0831</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H11N3O2/c1-11-5(10)4-2-3-8-6(7)9-4/h4,9H,2-3,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,8,6,10,9,5,4,3,2,1/CRV:5.3,6.3,8.2,10.1/rA:22OO1NN2NCCCC3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3s4s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s5;s5;s11;s11;s11;/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">000206959</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H11N3O2)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="2.52664"
                        y3="0.24725"
                        z3="-0.27346"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.23835"
                        y3="-1.38705"
                        z3="0.7756"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.9817"
                        y3="-0.7136"
                        z3="-0.9153"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.01694"
                        y3="0.68969"
                        z3="0.77089"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.0672"
                        y3="-1.2806"
                        z3="0.02202"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.23674"
                        y3="0.08012"
                        z3="-0.99355"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.10716"
                        y3="1.56796"
                        z3="-0.67842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90371"
                        y3="1.65807"
                        z3="0.64679"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.99223"
                        y3="-0.37437"
                        z3="0.00184"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.33854"
                        y3="-0.46028"
                        z3="-0.05339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.68247"
                        y3="-0.16215"
                        z3="0.56205"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.64824"
                        y3="0.0257"
                        z3="-2.01912"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.72857"
                        y3="1.94236"
                        z3="-1.51284"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.81701"
                        y3="2.16831"
                        z3="-0.63262"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.21655"
                        y3="1.51262"
                        z3="1.50775"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.31911"
                        y3="2.67787"
                        z3="0.75472"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.13851"
                        y3="-1.47078"
                        z3="-1.57698"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.86979"
                        y3="-2.2781"
                        z3="-0.05988"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.81918"
                        y3="-1.01259"
                        z3="0.65651"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4435"
                        y3="-0.03454"
                        z3="1.6311"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.50155"
                        y3="0.50298"
                        z3="0.25512"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.93459"
                        y3="-1.21907"
                        z3="0.37217"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C6H11N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.0831</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/C6H11N3O2/c1-11-5(10)4-2-3-8-6(7)9-4/h4,9H,2-3,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,8,6,10,9,5,4,3,2,1/CRV:5.3,6.3,8.2,10.1/rA:22OO1NN2NCCCC3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3s4s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s5;s5;s11;s11;s11;/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-15960.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=000206959-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">000206959</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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 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">0.000089 0.000033 0.049118 0.015195</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.288500e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">643.7710880830</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="2.526643"
                                 y3="0.247245"
                                 z3="-0.273456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.238345"
                                 y3="-1.387048"
                                 z3="0.775603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.981695"
                                 y3="-0.713596"
                                 z3="-0.915296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.016939"
                                 y3="0.689685"
                                 z3="0.770894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.067198"
                                 y3="-1.280599"
                                 z3="0.022022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.23674"
                                 y3="0.080124"
                                 z3="-0.993554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.107157"
                                 y3="1.567958"
                                 z3="-0.678423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.903713"
                                 y3="1.658074"
                                 z3="0.646794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.992233"
                                 y3="-0.374366"
                                 z3="0.001838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.338543"
                                 y3="-0.460278"
                                 z3="-0.05339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.682469"
                                 y3="-0.162151"
                                 z3="0.562047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.648239"
                                 y3="0.025701"
                                 z3="-2.019117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.728565"
                                 y3="1.942357"
                                 z3="-1.512838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.81701"
                                 y3="2.168305"
                                 z3="-0.632624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.216549"
                                 y3="1.51262"
                                 z3="1.507746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.319105"
                                 y3="2.677872"
                                 z3="0.754718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.138511"
                                 y3="-1.470783"
                                 z3="-1.576984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.869794"
                                 y3="-2.278103"
                                 z3="-0.059878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.819178"
                                 y3="-1.012588"
                                 z3="0.656511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.443503"
                                 y3="-0.034536"
                                 z3="1.631101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.501551"
                                 y3="0.502978"
                                 z3="0.255121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.934594"
                                 y3="-1.219073"
                                 z3="0.372165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C6H11N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.0831</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N3O2/c1-11-5(10)4-2-3-8-6(7)9-4/h4,9H,2-3,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,8,6,10,9,5,4,3,2,1/CRV:5.3,6.3,8.2,10.1/rA:22OO1NN2NCCCC3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3s4s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.330483 0.000000 3.693726 2.870759 0.000000 4.683007 3.861310 2.425730 0.000000 5.806261 4.372290 2.355712 2.354968 0.000000 2.406268 2.507134 1.456262 2.926416 3.714696 0.000000 2.974085 3.557615 2.454876 2.553263 4.167342 1.559238 0.000000 3.821602 3.725288 2.840955 1.480692 3.702270 2.545840 1.548813 0.000000 4.569729 3.472877 1.406200 1.313112 1.406135 2.483080 2.790858 2.394088 0.000000 1.400214 1.247466 2.488083 3.641582 4.482094 1.545934 2.567967 3.163129 3.332341 0.000000 1.483780 2.742211 4.923521 5.766497 6.862985 3.788356 4.346643 4.934923 5.706234 2.441645 0.000000 2.573872 3.186620 2.102776 3.915126 4.435892 1.106378 2.178679 3.490026 3.349090 2.139341 3.988013 0.000000 3.873739 4.493399 2.734084 2.905947 4.267604 2.160875 1.105699 2.185293 3.042746 3.489352 5.309550 2.413603 0.000000 2.596597 3.847228 3.408900 3.491052 5.235511 2.197154 1.102995 2.204117 3.841818 2.741707 3.881896 2.557655 1.792939 0.000000 3.506987 3.325782 3.378257 2.112245 4.258597 2.917879 2.189604 1.111121 2.996920 2.957665 4.347591 3.923971 3.093665 2.465634 0.000000 4.664211 4.802558 3.795372 2.107160 4.388868 3.496484 2.180509 1.106429 3.214978 4.190957 5.754876 4.312611 2.455917 2.597569 1.772144 0.000000 4.252547 3.345313 1.017720 3.309349 2.512533 2.153374 3.332424 3.845785 2.103248 3.078678 5.434135 2.372219 3.438269 4.237787 4.389336 4.762435 0.000000 5.961923 4.285885 2.596987 3.197704 1.020142 4.010429 4.775662 4.456271 2.097174 4.584172 6.913479 4.639255 4.950579 5.804404 4.885359 5.256414 2.439409 0.000000 6.536166 5.072765 3.257496 2.481710 1.019745 4.513004 4.713848 3.953791 2.042952 5.235560 7.550290 5.309882 4.794754 5.768378 4.481095 4.458644 3.519150 1.736684 0.000000 2.132456 2.724681 5.150499 5.575023 6.821366 4.145514 4.528695 4.767817 5.684823 2.729400 1.102845 4.597958 5.585572 4.107971 3.975536 5.550463 5.774900 6.910190 7.392763 0.000000 2.060353 3.806785 5.737239 6.541528 7.779553 4.463923 4.821398 5.541167 6.557676 3.320792 1.098861 4.499774 5.705401 4.139716 4.984869 6.233763 6.250011 7.884819 8.467147 1.817060 0.000000 2.132895 2.731435 5.107148 6.262834 7.010811 4.150569 5.020660 5.635833 5.998162 2.737946 1.103044 4.250626 5.940785 4.712034 5.097419 6.552395 5.440490 6.899848 7.761731 1.797003 1.816755 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H11N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.470226"
                                 y3="0.203928"
                                 z3="0.34353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.172351"
                                 y3="-1.411644"
                                 z3="-0.722585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.081865"
                                 y3="-0.652451"
                                 z3="0.884708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.023578"
                                 y3="0.751269"
                                 z3="-0.855094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.150746"
                                 y3="-1.178154"
                                 z3="-0.111661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.154595"
                                 y3="0.109516"
                                 z3="0.990882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.138284"
                                 y3="1.600866"
                                 z3="0.642571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.888951"
                                 y3="1.691359"
                                 z3="-0.709144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.052689"
                                 y3="-0.300805"
                                 z3="-0.069883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.270995"
                                 y3="-0.474931"
                                 z3="0.095346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.640798"
                                 y3="-0.249372"
                                 z3="-0.447599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.531181"
                                 y3="0.060278"
                                 z3="2.030031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.775833"
                                 y3="2.004868"
                                 z3="1.450583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.802899"
                                 y3="2.175472"
                                 z3="0.618039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.178609"
                                 y3="1.514013"
                                 z3="-1.544938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.272697"
                                 y3="2.720079"
                                 z3="-0.845746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.280511"
                                 y3="-1.394644"
                                 z3="1.552124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.983346"
                                 y3="-2.179168"
                                 z3="-0.008515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.874296"
                                 y3="-0.900154"
                                 z3="-0.774285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.439988"
                                 y3="-0.132279"
                                 z3="-1.525667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.467384"
                                 y3="0.398358"
                                 z3="-0.124029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.857769"
                                 y3="-1.309537"
                                 z3="-0.233869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C6H11N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.0831</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N3O2/c1-11-5(10)4-2-3-8-6(7)9-4/h4,9H,2-3,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,8,6,10,9,5,4,3,2,1/CRV:5.3,6.3,8.2,10.1/rA:22OO1NN2NCCCC3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3s4s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1438923 0.7024059 0.6232043</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= 3916 NPrTT= 19965 LenC2= 3733 LenP2D= 13200.</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= 132 RedAO= T EigKep= 3.40D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">-548.997446728016</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.068684605253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071237877236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.131476154907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062791549654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.686730355463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.444745799443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.211370984811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.524640629348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.236941778239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025570793428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248536551597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011594773358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248924075097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000387523500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248931557734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007482636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248912125234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019432499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248912211730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248912302527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248912445354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248912473605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248912473841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248912473891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248912473910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.248912473905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-549.248912474</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.467317668391e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.571806658357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.320548909607e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72670 IEndB=       72670 NGot=   939524096 MDV=   900920396</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920396 LenY=   900902531</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=   8778 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523740 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=39713846.</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= 8778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 5.48D-15 1.45D-09 XBig12= 1.17D+02 5.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 5.48D-15 1.45D-09 XBig12= 5.90D+01 1.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 5.48D-15 1.45D-09 XBig12= 1.66D-01 3.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 5.48D-15 1.45D-09 XBig12= 8.37D-05 7.59D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.48D-15 1.45D-09 XBig12= 7.69D-09 9.61D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.48D-15 1.45D-09 XBig12= 8.92D-13 1.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 306 with 69 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 89.15 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">105.455 -9.415 89.291 -2.410 -4.147 72.711</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">150.275 -23.219 166.574 -9.493 -9.253 134.218</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">PT695.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T06:15:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-18.81183 -18.76580 -14.01196 -13.99318 -13.94637 -10.02836 -9.98307 -9.96267 -9.95495 -9.90950 -9.90208 -1.01211 -0.93531 -0.89203 -0.81002 -0.78016 -0.71214 -0.66454 -0.61734 -0.57473 -0.53233 -0.50316 -0.48238 -0.46425 -0.44913 -0.42734 -0.41802 -0.40380 -0.39629 -0.38662 -0.37526 -0.35636 -0.34956 -0.32865 -0.31449 -0.30630 -0.29633 -0.26225 -0.23153 -0.20527 -0.18091 -0.16784</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.05101 0.02356 0.03955 0.05023 0.08415 0.08962 0.10911 0.11632 0.12436 0.13316 0.14683 0.15638 0.16490 0.16624 0.16885 0.18296 0.18541 0.20620 0.21818 0.22139 0.22946 0.23808 0.25243 0.26852 0.28701 0.29273 0.30839 0.31286 0.32626 0.35095 0.35808 0.37486 0.38149 0.40011 0.40427 0.41569 0.44000 0.46193 0.46403 0.48914 0.49777 0.51415 0.52866 0.56381 0.58120 0.60270 0.62892 0.65433 0.69196 0.70568 0.73434 0.77491 0.79997 0.80674 0.81854 0.83191 0.85321 0.87268 0.89774 0.92226 0.93591 0.96069 0.99451 1.00679 1.03719 1.04852 1.08085 1.09206 1.10566 1.13982 1.15877 1.18098 1.29240 1.32434 1.41437 1.47068 1.50652 1.67657 1.71240 22.37739 22.43129 22.49844 22.55905 22.60867 22.64897 31.45810 31.51796 31.57624 41.49884 41.54146</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N N C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.271660 -0.217978 -0.391875 -0.084636 -0.642793 -0.197026 -0.428144 -0.484924 0.196259 0.243880 -0.501322 0.258536 0.230494 0.231741 0.212003 0.221400 0.294830 0.290975 0.321293 0.244131 0.233639 0.241177</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.271660 -0.217978 -0.097045 -0.084636 -0.030526 0.061510 0.034091 -0.051520 0.196259 0.243880 0.217625</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">-8.99739727e-01 -3.63310324e-01 9.45377655e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.05454725e+02 -9.41535093e+00 8.92914746e+01 -2.41038144e+00 -4.14700959e+00 7.27113582e+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">-11.1842 -10.5617 -3.3861 -0.0011 -0.0005 0.0006 13.3409 60.7666 87.9736</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">12.9845 60.7589 87.9714 104.5554 163.4660 195.7107 217.4740 263.4180 303.5540 338.0217 350.1984 381.0289 400.5942 479.1071 548.7455 572.5028 609.2893 664.1154 687.0614 742.1695 796.7463 848.9102 886.0384 905.3212 949.4518 962.6253 1045.6067 1055.8292 1112.3432 1118.7441 1147.5445 1156.3323 1171.9986 1193.0530 1215.9029 1260.6721 1317.4888 1327.1252 1334.2808 1345.2244 1421.0199 1452.0490 1453.0526 1464.6117 1470.3663 1489.0092 1608.1467 1654.7177 1664.8805 2950.8741 3004.6159 3005.0869 3015.4468 3026.1147 3086.7395 3106.9959 3149.5206 3514.7111 3583.7732 3659.8532</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">6.2472 5.1395 3.0281 1.1015 3.6466 1.8582 2.6828 1.7024 3.2291 2.8790 3.0154 1.3754 3.2269 3.8856 3.6749 1.6399 3.5874 3.3502 5.3451 3.6089 5.6897 2.9498 2.7081 3.5521 4.4999 2.5548 1.8030 1.9945 1.2731 4.5756 1.4291 2.1440 1.5107 1.5062 1.9123 1.2398 1.7971 1.5162 1.3502 1.4983 1.1698 1.0976 1.0506 1.0516 1.1004 2.2509 1.2167 9.9175 4.6129 1.0683 1.0482 1.0516 1.0875 1.0812 1.1024 1.1046 1.1049 1.0453 1.0782 1.1009</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0006 0.0112 0.0138 0.0071 0.0574 0.0419 0.0748 0.0696 0.1753 0.1938 0.2179 0.1177 0.3051 0.5255 0.6520 0.3167 0.7847 0.8706 1.4866 1.1712 2.1281 1.2525 1.2526 1.7153 2.3900 1.3948 1.1614 1.3100 0.9281 3.3741 1.1088 1.6891 1.2226 1.2631 1.6657 1.1610 1.8378 1.5733 1.4163 1.5975 1.3917 1.3635 1.3070 1.3291 1.4017 2.9403 1.8539 15.9993 7.5333 5.4808 5.5752 5.5950 5.8264 5.8335 6.1888 6.2825 6.4577 7.6080 8.1592 8.6878</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.8825 0.1308 7.3108 0.5752 14.7126 44.9184 46.7923 14.4985 16.5930 4.7074 22.8956 90.0315 13.4088 1.8960 32.1050 212.4632 26.0754 1.6588 75.9241 12.9973 1.7054 11.1407 9.4589 8.0810 22.5500 5.5427 22.8802 25.2780 2.9574 271.0444 7.0539 22.9712 1.7540 7.0920 8.0721 12.1375 45.3612 31.8141 0.9597 23.6689 10.0851 18.2845 15.1755 15.7726 2.7583 219.4903 65.9728 209.5882 285.9354 65.5052 28.0415 10.8827 35.4351 53.1950 25.3715 25.5553 15.7921 21.3075 15.6106 20.6552</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.09 0.15 -0.21 -0.04 -0.28 0.30 0.04 0.00 0.00 -0.08 0.05 -0.01 -0.03 0.02 -0.16 0.02 -0.04 0.05 -0.02 -0.02 0.12 -0.06 0.06 0.10 -0.03 0.02 -0.05 0.02 -0.06 0.07 0.09 0.10 -0.18 0.04 -0.09 0.06 0.00 -0.05 0.12 -0.03 -0.04 0.17 -0.10 0.12 0.11 -0.06 0.06 0.15 0.02 -0.10 -0.10 -0.02 0.02 -0.16 -0.08 0.04 -0.21 0.19 -0.19 -0.19 0.14 0.27 -0.40 -0.05 0.17 0.06 0.01 -0.07 0.01 0.22 0.12 -0.03 0.02 0.11 0.17 -0.15 -0.10 -0.08 -0.19 -0.15 -0.13 0.01 0.09 0.11 0.01 0.08 0.06 -0.03 0.03 0.03 -0.11 -0.04 -0.01 0.09 0.05 0.04 0.12 -0.10 -0.12 -0.04 0.11 0.09 0.04 0.08 0.04 0.02 0.10 0.07 -0.09 0.14 0.06 0.08 -0.01 0.05 0.06 0.16 0.21 -0.29 -0.13 -0.09 -0.26 -0.24 -0.25 0.19 0.02 -0.09 0.03 -0.21 -0.12 0.20 -0.14 -0.24 -0.03 0.01 -0.07 -0.01 -0.04 0.04 -0.03 0.04 -0.03 0.11 0.06 0.07 -0.09 -0.11 -0.06 -0.02 0.06 -0.06 0.03 0.06 -0.01 0.17 0.12 0.07 0.00 0.00 0.00 -0.02 0.03 -0.04 -0.07 -0.19 0.10 -0.04 0.07 -0.07 -0.06 0.04 0.07 0.03 0.07 -0.09 0.23 0.25 -0.02 0.25 0.11 0.20 -0.17 -0.12 -0.17 -0.18 -0.09 -0.09 -0.06 -0.15 -0.04 -0.13 -0.46 0.06 -0.06 -0.13 -0.02 -0.04 -0.14 0.38 0.00 0.01 -0.02 -0.02 -0.04 0.04 0.00 0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 0.03 0.03 -0.01 0.03 0.01 0.02 -0.03 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.22 0.53 0.01 -0.14 -0.38 0.40 0.35 -0.16 -0.43 -0.08 -0.18 0.20 -0.01 -0.03 0.07 0.01 0.05 -0.02 0.13 0.09 0.07 -0.04 -0.05 -0.07 0.00 0.03 0.00 -0.06 0.02 -0.11 0.07 0.03 -0.04 0.03 0.03 -0.01 -0.04 -0.07 0.11 0.03 0.11 -0.15 0.06 0.11 0.03 -0.16 0.11 -0.07 -0.09 -0.05 -0.22 0.16 -0.01 -0.11 0.03 0.05 0.00 -0.16 -0.20 -0.25 -0.09 -0.04 -0.03 -0.05 -0.11 -0.10 0.34 0.19 -0.08 0.07 0.23 -0.30 -0.22 0.13 -0.33 -0.05 0.05 -0.01 0.01 0.08 0.04 -0.03 -0.03 -0.04 0.05 0.03 0.05 0.02 0.02 -0.03 0.01 0.02 0.04 0.07 0.00 0.03 -0.06 -0.09 -0.04 0.00 -0.02 -0.01 -0.02 0.08 0.05 0.03 -0.10 -0.05 0.05 0.02 0.06 0.19 -0.04 -0.04 0.10 0.05 0.13 -0.12 -0.31 0.05 -0.21 -0.06 -0.23 -0.32 -0.45 -0.42 0.14 0.02 0.19 -0.04 -0.01 -0.11 0.07 -0.12 -0.05 -0.05 -0.17 -0.12 0.13 -0.11 -0.03 0.10 0.01 -0.07 0.09 -0.04 -0.07 0.04 0.07 0.11 0.03 0.05 0.10 -0.05 -0.04 -0.07 -0.01 -0.02 0.01 -0.11 -0.02 -0.05 -0.08 -0.06 -0.03 0.01 0.02 0.06 0.06 -0.04 -0.07 -0.04 0.10 0.12 -0.08 0.00 -0.02 -0.16 0.08 -0.06 -0.16 -0.11 -0.11 -0.03 -0.23 -0.03 -0.20 -0.03 -0.13 -0.28 -0.37 -0.29 0.00 -0.01 0.24 -0.16 -0.16 -0.24 -0.21 0.09 0.08 0.06 0.16 0.25 -0.10 0.12 0.16 0.03 0.05 -0.01 0.00 0.03 0.01 -0.01 -0.04 -0.06 0.07 0.08 0.08 -0.05 -0.08 -0.01 0.01 -0.01 0.02 -0.06 -0.01 -0.02 -0.07 -0.05 -0.02 0.03 0.03 0.01 0.01 0.01 0.03 0.05 -0.03 0.00 0.05 -0.03 0.03 -0.09 0.08 -0.05 -0.10 -0.07 -0.07 -0.04 -0.29 0.00 -0.23 -0.01 -0.17 0.30 0.37 0.31 -0.32 -0.09 -0.50 0.07 0.00 0.15 0.04 -0.05 0.00 0.01 -0.07 -0.01 0.11 -0.04 0.03 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               <property>
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                        <array dataType="xsd:double" id="a1.42" size="3">0.000011054 0.000000842 0.000016584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000007485 -0.000003121 0.000003255</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.238345"
                        y3="-1.387048"
                        z3="0.775603"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.981695"
                        y3="-0.713596"
                        z3="-0.915296"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.016939"
                        y3="0.689685"
                        z3="0.770894"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.067198"
                        y3="-1.280599"
                        z3="0.022022"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.23674"
                        y3="0.080124"
                        z3="-0.993554"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.107157"
                        y3="1.567958"
                        z3="-0.678423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.903713"
                        y3="1.658074"
                        z3="0.646794"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.992233"
                        y3="-0.374366"
                        z3="0.001838"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.338543"
                        y3="-0.460278"
                        z3="-0.05339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.682469"
                        y3="-0.162151"
                        z3="0.562047"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.648239"
                        y3="0.025701"
                        z3="-2.019117"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.728565"
                        y3="1.942357"
                        z3="-1.512838"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.81701"
                        y3="2.168305"
                        z3="-0.632624"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.216549"
                        y3="1.51262"
                        z3="1.507746"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.319105"
                        y3="2.677872"
                        z3="0.754718"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.138511"
                        y3="-1.470783"
                        z3="-1.576984"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.869794"
                        y3="-2.278103"
                        z3="-0.059878"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.819178"
                        y3="-1.012588"
                        z3="0.656511"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.443503"
                        y3="-0.034536"
                        z3="1.631101"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.501551"
                        y3="0.502978"
                        z3="0.255121"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.934594"
                        y3="-1.219073"
                        z3="0.372165"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.0831</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H11N3O2/c1-11-5(10)4-2-3-8-6(7)9-4/h4,9H,2-3,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,8,6,10,9,5,4,3,2,1/CRV:5.3,6.3,8.2,10.1/rA:22OO1NN2NCCCC3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3s4s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
