<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264342</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.16571"
                        y3="-1.57754"
                        z3="0.95513"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.90762"
                        y3="1.02319"
                        z3="-0.61025"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.69764"
                        y3="1.15894"
                        z3="-0.04485"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.46412"
                        y3="-1.60435"
                        z3="-0.70246"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.85724"
                        y3="-1.55515"
                        z3="-0.20663"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.95206"
                        y3="0.50507"
                        z3="0.43604"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.79293"
                        y3="-1.10228"
                        z3="-0.32531"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5655"
                        y3="0.51062"
                        z3="0.0307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.86719"
                        y3="0.44881"
                        z3="-0.36813"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.66477"
                        y3="-0.89342"
                        z3="-0.26977"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.74489"
                        y3="2.6414"
                        z3="-0.02098"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76082"
                        y3="1.16169"
                        z3="0.3844"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9590"
                        y3="-0.82102"
                        z3="0.13248"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.57943"
                        y3="-1.54692"
                        z3="-0.9979"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.36656"
                        y3="-2.62375"
                        z3="-0.78584"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.78196"
                        y3="2.98728"
                        z3="-0.21834"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.44774"
                        y3="3.0202"
                        z3="0.97106"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09445"
                        y3="3.07956"
                        z3="-0.79625"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.79134"
                        y3="2.22935"
                        z3="0.63518"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.63295"
                        y3="-1.18644"
                        z3="1.68322"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.92316"
                        y3="-1.35525"
                        z3="0.16961"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C7H8N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</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/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,10,12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,10,7,9,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.2,9.2,13.1/rA:21OO1NNN2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;;;s1s4;s3;s2s3s7;s4s5s8;s3;s6s8;s5s6;s7;s4;s11;s11;s11;s12;s1;s13;/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-11413.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=000264342.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000264342</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 5 5 6 6 7 7 8 8 11 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 20 9 8 9 11 7 10 15 10 13 12 13 9 14 10 12 16 17 18 19 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4158 0.9833 1.2129 1.4218 1.4059 1.4834 1.4697 1.4025 1.0274 1.3652 1.3667 1.3612 1.3604 1.5535 1.1263 1.4393 1.4063 1.1109 1.1027 1.1028 1.0971 1.1029</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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">7 8 8 9 7 7 10 10 12 1 1 1 4 4 9 3 3 10 2 2 3 4 4 5 3 3 3 16 16 17 6 6 8 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">20 9 11 11 10 15 15 13 13 4 9 14 9 14 14 10 12 12 3 7 7 5 8 8 16 17 18 17 18 18 8 19 19 6 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">113.1724 121.395 118.8902 118.8148 118.3861 116.4625 116.8424 117.0816 117.7887 110.8224 110.3359 102.9255 112.1628 110.0745 110.1406 119.6702 123.8738 116.4556 121.3524 121.2898 117.2725 118.14 120.2242 121.5625 109.7567 110.4381 111.5296 107.7242 107.579 109.6967 122.0088 115.8745 122.1167 125.0902 116.9305 117.9767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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 D49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">20 20 20 9 9 11 11 8 8 11 11 8 8 8 9 9 9 10 10 10 15 15 15 7 7 15 15 13 13 10 10 13 13 12 12 1 1 4 4 14 14 3 3 12 12 3 3 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 13 13 12 12 13 13 9 9 9 9 9 9 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">4 9 14 10 12 10 12 2 7 2 7 16 17 18 16 17 18 1 9 14 1 9 14 5 8 5 8 4 8 6 21 8 19 5 21 2 3 2 3 2 3 4 5 4 5 6 19 6 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-69.2907 55.5559 173.0603 -1.9928 178.2035 167.0185 -12.7853 169.8757 -13.4414 0.8564 177.5393 -172.7701 68.6064 -53.6478 -3.4721 -122.0957 115.6502 85.402 -38.4042 -161.4084 -61.9821 174.2117 51.2075 -157.9862 25.0801 -10.7245 172.3418 -175.7969 1.0936 -1.3928 179.2071 0.0394 -179.9871 0.8335 -179.7722 85.2145 -91.4705 -150.7079 32.607 -27.741 155.574 -3.3183 179.8551 176.4998 -0.3269 179.545 -0.4268 -0.2646 179.7636</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4237 LenP2D= 15092.</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= 146 RedAO= T EigKep= 1.72D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 7 out of a maximum of 117</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="57">0.00514 0.00670 0.00813 0.01150 0.01408 0.01477 0.01547 0.01694 0.01782 0.02058 0.02117 0.02187 0.03134 0.04198 0.05346 0.06644 0.07207 0.07631 0.08284 0.14540 0.15589 0.15880 0.15999 0.16004 0.16062 0.16358 0.16915 0.19329 0.23038 0.23409 0.23573 0.24812 0.24920 0.24995 0.25803 0.26790 0.30042 0.32339 0.32602 0.33378 0.33393 0.33944 0.34066 0.34306 0.37040 0.38613 0.41383 0.43111 0.43192 0.43872 0.45418 0.48967 0.49893 0.50503 0.52086 0.52558 0.82112</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.07609360D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00152881 0.00000514 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000891 0.00000715 0.00000715</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="107">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 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 D49</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="107">2.79418 1.87709 2.38323 2.67890 2.66469 2.79514 2.74630 2.61502 1.93461 2.57411 2.57966 2.59361 2.57426 2.91456 2.07770 2.71281 2.66744 2.07896 2.08728 2.08643 2.06809 2.06642 1.92255 2.12780 2.08635 2.06577 2.11389 2.08056 2.03410 2.03423 2.02766 1.97633 1.92795 1.78850 1.94893 1.92820 1.88570 2.08548 2.17122 2.02534 2.14058 2.11151 2.02909 2.07586 2.07611 2.13105 1.87584 1.93110 1.92763 1.91067 1.90949 1.90874 2.14074 2.02187 2.12049 2.20661 2.03423 2.04222 -1.18703 1.01364 3.01912 -0.10663 3.08843 2.94676 -0.14137 2.98103 -0.22807 -0.07336 3.00072 -3.03938 1.15849 -0.95749 0.01714 -2.06818 2.09903 1.53702 -0.65243 -2.75157 -1.24352 2.85022 0.75108 -2.81321 0.34758 -0.02353 3.13726 -3.13638 -0.01462 -0.02101 3.13850 -0.01078 3.11758 0.03359 -3.12599 1.43619 -1.63910 -2.63104 0.57685 -0.50717 2.70072 0.06283 -3.05893 -3.12786 0.03357 3.06962 -0.05801 -0.02018 3.13538</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="107">0.00023 0.00004 -0.00036 0.00005 0.00037 -0.00004 0.00005 -0.00005 0.00010 0.00001 0.00002 0.00011 -0.00007 0.00035 -0.00034 -0.00013 0.00012 -0.00004 -0.00003 0.00003 -0.00002 -0.00015 -0.00024 0.00003 -0.00001 -0.00003 0.00013 -0.00009 -0.00005 -0.00002 -0.00004 0.00004 -0.00004 0.00005 -0.00003 0.00003 -0.00004 0.00007 -0.00007 0.00000 0.00005 0.00014 -0.00018 -0.00004 -0.00001 0.00004 0.00000 0.00012 -0.00002 -0.00011 0.00003 -0.00003 -0.00003 0.00010 -0.00007 0.00006 -0.00007 0.00003 0.00012 0.00007 0.00003 0.00002 0.00006 -0.00002 0.00002 -0.00007 -0.00001 -0.00004 0.00003 0.00000 0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00006 -0.00001 0.00004 0.00000 0.00005 0.00011 0.00006 -0.00001 -0.00001 -0.00008 -0.00019 -0.00011 0.00035 -0.00041 0.00012 0.00014 -0.00036 0.00041 0.00001 -0.00004 0.00000 -0.00005 -0.00001 -0.00006 0.00003 -0.00004 -0.00001 -0.00008 0.00004 0.00002 0.00008 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="107">-0.00110 0.00009 0.00036 -0.00029 0.00001 0.00005 0.00053 0.00037 0.00021 0.00008 0.00009 0.00004 0.00012 -0.00006 0.00091 0.00006 -0.00006 0.00011 0.00005 -0.00003 0.00003 0.00032 0.00091 -0.00018 0.00009 0.00015 -0.00052 -0.00051 0.00008 0.00004 0.00003 -0.00010 0.00071 0.00060 -0.00084 -0.00039 0.00018 -0.00014 -0.00005 0.00016 -0.00005 -0.00025 0.00039 0.00006 0.00005 -0.00008 0.00022 -0.00053 0.00011 0.00041 -0.00001 -0.00019 -0.00003 -0.00006 0.00009 0.00002 0.00013 -0.00010 -0.00263 -0.00327 -0.00247 -0.00117 -0.00037 -0.00038 0.00041 -0.00100 0.00042 -0.00177 -0.00036 -0.00173 -0.00206 -0.00154 -0.00099 -0.00132 -0.00080 -0.00220 -0.00240 -0.00178 0.00119 0.00099 0.00161 0.00380 0.00210 0.00039 -0.00132 -0.00214 -0.00038 0.00457 -0.00673 0.00148 0.00221 -0.00511 0.00623 0.00289 0.00149 0.00266 0.00126 0.00173 0.00034 -0.00016 -0.00192 -0.00089 -0.00265 0.00129 0.00052 0.00207 0.00130</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="107">0.00163 -0.00013 -0.00095 0.00048 0.00044 -0.00013 -0.00060 -0.00052 -0.00018 -0.00010 -0.00009 -0.00001 -0.00026 0.00082 -0.00169 -0.00028 0.00021 -0.00017 -0.00011 0.00009 -0.00006 -0.00063 -0.00187 0.00040 -0.00027 -0.00030 0.00110 0.00018 -0.00041 -0.00008 0.00000 0.00019 -0.00129 -0.00042 0.00129 0.00056 -0.00052 0.00032 -0.00013 -0.00018 0.00014 0.00058 -0.00070 -0.00021 0.00001 0.00019 -0.00024 0.00111 -0.00013 -0.00113 0.00007 0.00029 0.00001 0.00035 -0.00036 0.00008 -0.00035 0.00033 0.00658 0.00742 0.00608 0.00194 0.00177 -0.00037 -0.00055 -0.00063 -0.00031 0.00166 0.00198 0.00349 0.00437 0.00335 0.00129 0.00217 0.00116 0.00385 0.00438 0.00380 0.00117 0.00170 0.00112 -0.00402 -0.00345 -0.00131 -0.00073 -0.00127 -0.00186 0.00268 -0.00142 0.00103 0.00093 -0.00226 0.00185 -0.00268 -0.00297 -0.00244 -0.00273 -0.00128 -0.00157 0.00008 0.00068 0.00025 0.00084 -0.00022 -0.00012 -0.00041 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="107">0.00053 -0.00004 -0.00059 0.00019 0.00044 -0.00008 -0.00008 -0.00015 0.00003 -0.00002 -0.00001 0.00003 -0.00014 0.00076 -0.00078 -0.00022 0.00015 -0.00006 -0.00006 0.00005 -0.00003 -0.00031 -0.00095 0.00022 -0.00018 -0.00015 0.00054 -0.00037 -0.00037 -0.00004 0.00004 0.00009 -0.00058 0.00018 0.00045 0.00015 -0.00035 0.00017 -0.00018 -0.00002 0.00009 0.00033 -0.00031 -0.00016 0.00006 0.00011 -0.00001 0.00058 -0.00002 -0.00072 0.00006 0.00010 -0.00001 0.00029 -0.00027 0.00011 -0.00022 0.00023 0.00394 0.00415 0.00361 0.00078 0.00139 -0.00075 -0.00014 -0.00163 0.00010 -0.00011 0.00162 0.00176 0.00231 0.00181 0.00030 0.00085 0.00035 0.00165 0.00199 0.00202 0.00235 0.00269 0.00273 -0.00022 -0.00135 -0.00092 -0.00205 -0.00340 -0.00224 0.00725 -0.00815 0.00252 0.00315 -0.00738 0.00808 0.00020 -0.00149 0.00022 -0.00147 0.00046 -0.00123 -0.00008 -0.00124 -0.00065 -0.00181 0.00107 0.00040 0.00166 0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="107">2.79471 1.87704 2.38264 2.67910 2.66513 2.79506 2.74623 2.61488 1.93464 2.57408 2.57965 2.59364 2.57412 2.91532 2.07692 2.71259 2.66759 2.07890 2.08722 2.08648 2.06806 2.06611 1.92160 2.12801 2.08616 2.06563 2.11443 2.08020 2.03373 2.03420 2.02770 1.97641 1.92737 1.78868 1.94938 1.92835 1.88536 2.08565 2.17105 2.02532 2.14067 2.11184 2.02877 2.07570 2.07617 2.13116 1.87583 1.93168 1.92761 1.90995 1.90955 1.90885 2.14073 2.02216 2.12023 2.20672 2.03401 2.04245 -1.18309 1.01779 3.02273 -0.10585 3.08982 2.94601 -0.14151 2.97940 -0.22797 -0.07348 3.00234 -3.03762 1.16080 -0.95567 0.01744 -2.06732 2.09939 1.53867 -0.65044 -2.74955 -1.24116 2.85292 0.75381 -2.81344 0.34622 -0.02444 3.13521 -3.13979 -0.01685 -0.01376 3.13036 -0.00826 3.12073 0.02622 -3.11791 1.43640 -1.64059 -2.63082 0.57538 -0.50671 2.69949 0.06275 -3.06017 -3.12850 0.03175 3.07069 -0.05761 -0.01852 3.13637</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">0.000412 0.000124 0.007585 0.001529</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.003778e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 5 5 6 6 7 7 8 8 11 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 20 9 8 9 11 7 10 15 10 13 12 13 9 14 10 12 16 17 18 19 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4786 0.9933 1.2612 1.4176 1.4101 1.4791 1.4533 1.3838 1.0237 1.3622 1.3651 1.3725 1.3622 1.5423 1.0995 1.4356 1.4115 1.1001 1.1045 1.1041 1.0944 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">7 8 8 9 7 7 10 10 12 1 1 1 4 4 9 3 3 10 2 2 3 4 4 5 3 3 3 16 16 17 6 6 8 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">20 9 11 11 10 15 15 13 13 4 9 14 9 14 14 10 12 12 3 7 7 5 8 8 16 17 18 17 18 18 8 19 19 6 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">110.1539 121.9138 119.5389 118.3602 121.1169 119.2075 116.5454 116.5529 116.1765 113.2352 110.4633 102.4732 111.6654 110.4776 108.0429 119.4891 124.4018 116.0437 122.6464 120.9805 116.2582 118.9379 118.9523 122.1002 107.4776 110.6441 110.4452 109.4735 109.4056 109.3629 122.6554 115.8447 121.4954 126.4294 116.5528 117.0104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</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">20 20 20 9 9 11 11 8 8 11 11 8 8 8 9 9 9 10 10 10 15 15 15 7 7 15 15 13 13 10 10 13 13 12 12 1 1 4 4 14 14 3 3 12 12 3 3 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 13 13 12 12 13 13 9 9 9 9 9 9 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">4 9 14 10 12 10 12 2 7 2 7 16 17 18 16 17 18 1 9 14 1 9 14 5 8 5 8 4 8 6 21 8 19 5 21 2 3 2 3 2 3 4 5 4 5 6 19 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-68.0118 58.0771 172.9827 -6.1094 176.9538 168.837 -8.0998 170.8003 -13.0676 -4.2034 171.9287 -174.1436 66.3766 -54.8599 0.982 -118.4978 120.2658 88.0646 -37.3815 -157.6533 -71.2482 163.3057 43.0339 -161.1853 19.9146 -1.3481 179.7519 -179.7014 -0.8376 -1.2038 179.823 -0.6177 178.6244 1.9247 -179.1063 82.2878 -93.9135 -150.7475 33.0511 -29.0587 154.7399 3.5997 -175.2639 -179.2131 1.9232 175.8763 -3.3238 -1.1561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.165714"
                                 y3="-1.577538"
                                 z3="0.955126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.907621"
                                 y3="1.023192"
                                 z3="-0.610247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.697642"
                                 y3="1.158944"
                                 z3="-0.044849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.464116"
                                 y3="-1.604351"
                                 z3="-0.702458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.857243"
                                 y3="-1.555147"
                                 z3="-0.206629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.952056"
                                 y3="0.505072"
                                 z3="0.436039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.792932"
                                 y3="-1.102278"
                                 z3="-0.325314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.565499"
                                 y3="0.510622"
                                 z3="0.030703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.867194"
                                 y3="0.448809"
                                 z3="-0.368133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.66477"
                                 y3="-0.893423"
                                 z3="-0.269766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.744888"
                                 y3="2.6414"
                                 z3="-0.020984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.760819"
                                 y3="1.161688"
                                 z3="0.384401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.958997"
                                 y3="-0.821021"
                                 z3="0.132476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.579425"
                                 y3="-1.546919"
                                 z3="-0.997896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.366557"
                                 y3="-2.62375"
                                 z3="-0.785844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.781955"
                                 y3="2.987278"
                                 z3="-0.218341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.447744"
                                 y3="3.020199"
                                 z3="0.971056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.094453"
                                 y3="3.079562"
                                 z3="-0.796246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.791343"
                                 y3="2.229353"
                                 z3="0.635177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.632948"
                                 y3="-1.186444"
                                 z3="1.683222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.923162"
                                 y3="-1.355248"
                                 z3="0.169605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,10,12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,10,7,9,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.2,9.2,13.1/rA:21OO1NNN2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;;;s1s4;s3;s2s3s7;s4s5s8;s3;s6s8;s5s6;s7;s4;s11;s11;s11;s12;s1;s13;/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">1.3703717 0.7160397 0.5082823</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.08366 -0.07162 -0.04774 0.02430 0.04740 0.06219 0.06716 0.08255 0.09993 0.10585 0.11094 0.13126 0.14929 0.14960 0.15076 0.16173 0.16799 0.17660 0.18545 0.19728 0.22553 0.24015 0.24367 0.24492 0.24934 0.27157 0.27855 0.29053 0.30062 0.30912 0.32498 0.32908 0.33652 0.34299 0.36511 0.37292 0.38205 0.39719 0.41530 0.41653 0.42293 0.43898 0.46439 0.49680 0.51759 0.54006 0.54657 0.55975 0.56544 0.60393 0.62174 0.63369 0.63939 0.64368 0.65674 0.68572 0.69574 0.72107 0.77043 0.79525 0.81214 0.81610 0.84244 0.84793 0.86171 0.87058 0.90792 0.93140 0.93910 0.96185 1.00349 1.04357 1.05265 1.06424 1.09006 1.10712 1.13222 1.18286 1.23140 1.28298 1.34845 1.39941 1.44209 1.51047 1.59819 1.73275 22.30382 22.39704 22.45719 22.51886 22.54843 22.57048 22.64229 31.44779 31.48406 31.50275 31.54061 41.46615 41.53449</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.13230 0.85948 0.94742 0.88295 1.24485 1.24973 0.96929 0.43811 0.47606 0.17535 1.13245 0.85922 0.97407 0.83444 1.12169 1.26773 1.01977 0.25324 0.37841 0.34877 1.15920 0.83101 0.82252 0.72382 0.96659 0.96140 1.15321 0.07069 0.09476 0.41708 1.15920 0.83108 0.82533 0.74011 0.94034 0.99157 1.16691 0.02745 0.20833 0.42873 1.15974 0.83035 0.88691 0.73806 0.91385 1.13762 0.88184 -0.08983 0.29989 0.28644 1.15976 0.83033 0.89087 0.73292 1.08533 0.97926 0.86246 0.19009 -0.02271 0.28802 1.17446 0.81405 0.74826 0.61287 0.85467 0.88499 0.79525 0.15287 0.14724 0.10583 1.17428 0.81417 0.76102 0.26678 0.85820 0.89491 0.85919 -0.04622 -0.06295 0.19819 1.17445 0.81413 0.79098 0.24049 0.84925 0.90752 0.76375 0.06437 0.07096 0.16542 1.17435 0.81412 0.77132 0.26036 0.86521 0.89598 0.80490 -0.06404 0.17533 0.19383 1.17422 0.81438 0.73146 0.72545 0.99220 0.74354 0.95871 0.23853 0.07577 0.20073 1.17435 0.81414 0.76094 0.50943 0.87147 0.95112 0.78330 0.13508 0.12973 0.22275 1.17446 0.81426 0.78105 0.48753 0.92732 0.86638 0.76367 0.16430 0.18869 0.20730 0.50198 0.22739 0.48490 0.17864 0.49827 0.21601 0.51059 0.24839 0.50920 0.24087 0.51421 0.22407 0.48716 0.15753 0.51013 0.24177</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2248 1.0355 0.4911</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1679</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.0334 -68.7158 -74.0526</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7045 1.1821 2.7174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.0995 11.2181 5.8813 -0.7045 1.1821 2.7174</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.7693 19.5063 16.1946 3.9329 -23.8125 -3.7256 6.7194 -3.5548 -3.0035 13.6957</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1928.0393 -852.3969 -167.2247 19.8049 77.8923 -54.5147 19.9197 68.2714 -17.2814 -469.2971 -325.6728 -180.1344 17.0090 -2.7987 -20.9688</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="2.246157"
                                 y3="-1.538169"
                                 z3="1.03705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.943135"
                                 y3="1.014293"
                                 z3="-0.701017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.681439"
                                 y3="1.148959"
                                 z3="-0.097596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.458497"
                                 y3="-1.594485"
                                 z3="-0.634745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.87623"
                                 y3="-1.550765"
                                 z3="-0.258359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.97918"
                                 y3="0.500895"
                                 z3="0.450131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.781021"
                                 y3="-1.096767"
                                 z3="-0.295287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.571599"
                                 y3="0.499863"
                                 z3="0.037307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.858623"
                                 y3="0.439174"
                                 z3="-0.411929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.681715"
                                 y3="-0.896371"
                                 z3="-0.277695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.750925"
                                 y3="2.624241"
                                 z3="-0.016791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.769188"
                                 y3="1.147431"
                                 z3="0.410008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.969952"
                                 y3="-0.814111"
                                 z3="0.094641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.53809"
                                 y3="-1.527902"
                                 z3="-0.965965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.338369"
                                 y3="-2.588561"
                                 z3="-0.84792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.784432"
                                 y3="2.919665"
                                 z3="-0.251084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.48998"
                                 y3="2.97134"
                                 z3="0.99881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.063316"
                                 y3="3.083381"
                                 z3="-0.748501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.786704"
                                 y3="2.209351"
                                 z3="0.674021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.699202"
                                 y3="-1.112749"
                                 z3="1.748756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.929319"
                                 y3="-1.338712"
                                 z3="0.107264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,10,12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,10,7,9,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.2,9.2,13.1/rA:21OO1NNN2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;;;s1s4;s3;s2s3s7;s4s5s8;s3;s6s8;s5s6;s7;s4;s11;s11;s11;s12;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.165710 0.000000 3.310049 2.344679 0.000000 2.448224 3.603268 2.804410 0.000000 4.321148 5.477386 3.722369 2.365276 0.000000 5.639717 6.054960 3.757675 4.169556 2.434700 0.000000 1.478618 2.443706 2.508276 1.453280 3.685507 5.076187 0.000000 3.618399 3.628101 1.417614 2.428794 2.448378 2.442718 2.862632 0.000000 2.481856 1.261151 1.410093 2.479065 4.234686 4.914396 1.542317 2.472139 0.000000 3.273056 4.119390 2.464548 1.383810 1.362158 2.785754 2.470938 1.435555 2.873154 0.000000 4.546643 2.804619 1.479126 4.273761 4.938723 4.317441 3.870989 2.502994 2.481461 3.809887 0.000000 4.871204 4.843356 2.502647 3.684046 2.781805 1.372479 4.258855 1.411549 3.786585 2.415090 2.951965 0.000000 5.349784 6.240251 4.150092 3.590996 1.365099 1.362241 4.775320 2.735309 5.014227 2.319791 5.067506 2.321409 0.000000 2.024204 2.587859 3.371469 2.106857 4.470733 6.046620 1.099473 3.845588 2.153606 3.352565 4.619003 5.253890 5.654459 0.000000 2.880293 4.448252 3.827498 1.023749 2.515761 4.715486 2.147579 3.339166 3.415910 2.056511 5.294742 4.470103 3.870669 2.444935 0.000000 4.663129 2.274968 2.091782 4.720471 5.777997 5.388334 4.016677 3.389616 2.486808 4.543646 1.100138 4.025677 6.055145 4.567265 5.726069 0.000000 4.839555 3.568952 2.135377 4.849355 5.256316 4.294091 4.459929 2.856508 3.205501 4.238103 1.104543 2.962629 5.207522 5.319612 5.860537 1.800142 0.000000 5.414030 3.546370 2.132544 4.695907 5.047514 4.166862 4.541977 2.774019 3.213758 4.076169 1.104091 2.906565 5.010195 5.237913 5.679478 1.799018 1.802135 0.000000 5.517215 5.068557 2.794916 4.606838 3.875025 2.095459 4.959700 2.191857 4.195381 3.431074 2.662502 1.094387 3.298042 5.946466 5.463716 3.756777 2.422685 2.492002 0.000000 0.993312 3.474631 3.091954 2.729926 4.123600 5.116398 2.045742 3.268961 2.665040 3.134020 4.240457 4.350907 4.962487 2.871549 3.282166 4.501887 4.324860 5.149750 4.933856 0.000000 6.248263 7.308938 5.243049 4.457457 2.096144 2.098684 5.729621 3.828777 6.077064 3.300120 6.133928 3.307374 1.093503 6.558582 4.548369 7.135064 6.237114 6.019001 4.183391 5.867350 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3763562 0.6992085 0.5052565</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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4236 LenP2D= 15073.</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= 146 RedAO= T EigKep= 1.71D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-639.973100024774</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.811328954623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.161771070151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.144337223511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.333008268889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.172485235240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028148011728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.197153563247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024668328007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.198921025753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001767462506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199180650787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259625034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199204225391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023574604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199208032408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003807017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199238099974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030067565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199238084520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199238266027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199238319947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199238340588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199238341518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199238341541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.199238341547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-640.199238342</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.375922751181e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.094903052008e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.017100615742e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   402653184 MDV=   344986347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986347 LenY=   344964590</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=  10731 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">-8.84443940e-02 4.07413367e-01 1.93205420e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019182906 -0.014373443 0.026513783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063046981 0.028739889 -0.013916708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012167944 0.001331826 -0.004639870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004159938 0.012512830 0.004876445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227918 -0.001217544 -0.001866935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014512188 -0.001141678 0.000955164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005019556 -0.002275368 -0.023553933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009742577 -0.002944351 0.001786685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046820817 -0.027813886 0.003593028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000267975 -0.007208744 -0.007056910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008602942 0.003131300 0.002353180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000941693 0.001447314 0.001063632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003046660 -0.000535047 0.001193653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011755520 0.011090730 0.006068802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003049315 0.002580211 -0.001864646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004820585 -0.006858501 0.001041902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001729034 0.000331169 0.000693927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002672508 -0.002026985 -0.000345138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001015077 -0.001819888 -0.000895296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004550481 0.003398336 0.003978559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005638994 0.003651827 0.000020678</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063046981</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013355980</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">-640.207854230758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.207981055143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126824385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.207962090283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018964859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.207991599336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029509053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208040596137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048996801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208039490979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001105158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208041015016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001524037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208040993831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208041025116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208041026513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208041026599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208041026634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208041026637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-640.208041027</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.374155580921e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.088433910550e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.013941926725e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   402653184 MDV=   344986347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986347 LenY=   344964590</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=  10731 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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-18.790882 -18.768296 -14.085791 -14.058465 -14.024187 -14.017252 -10.033295 -10.025240 -10.015049 -9.988106 -9.975317 -9.966923 -9.952938 -0.992878 -0.962444 -0.939237 -0.901796 -0.884840 -0.821982 -0.741141 -0.704150 -0.662821 -0.628216 -0.609542 -0.554319 -0.536779 -0.511514 -0.499437 -0.477722 -0.462475 -0.450726 -0.433191 -0.409543 -0.401272 -0.396221 -0.380908 -0.372587 -0.359088 -0.336268 -0.319557 -0.309309 -0.274772 -0.265669 -0.254177 -0.234000 -0.217478 -0.213931 -0.089507 -0.073600 -0.054671 0.022388 0.046783 0.059779 0.065990 0.077272 0.100157 0.104667 0.113056 0.135800 0.137194 0.146817 0.147768 0.156732 0.166495 0.178000 0.179659 0.195771 0.220663 0.235905 0.242105 0.244738 0.249737 0.268926 0.274795 0.287598 0.297095 0.308070 0.316885 0.325670 0.328732 0.344599 0.363134 0.371715 0.381013 0.395640 0.411616 0.417688 0.421277 0.440674 0.455677 0.479600 0.495389 0.535511 0.539247 0.559154 0.565116 0.603699 0.619626 0.635613 0.637504 0.641865 0.657994 0.693272 0.700430 0.720091 0.766481 0.793782 0.803509 0.814124 0.841170 0.844565 0.856500 0.870906 0.904713 0.932629 0.941079 0.961156 1.001736 1.035416 1.052936 1.069809 1.089195 1.111210 1.133434 1.183118 1.223754 1.276086 1.345920 1.401035 1.440636 1.509973 1.600725 1.716976 22.301441 22.387757 22.457319 22.521296 22.550385 22.566659 22.638963 31.443316 31.480107 31.499660 31.535962 41.460702 41.531959</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.117895 29.117269 22.045533 22.044636 22.045678 22.046293 15.956985 15.959931 15.955037 15.954834 15.955853 15.954769 15.956902 2.257713 2.483508 1.978782 2.082675 2.065800 2.144757 1.862520 1.606422 1.698033 1.839410 1.647161 1.700006 1.391996 1.735174 1.710255 1.610156 1.267500 1.499256 1.294629 1.425597 1.303680 1.588309 1.630779 1.748643 1.533446 1.576515 2.063149 1.540741 2.196692 1.990400 1.910784 2.409980 1.889531 1.912164 1.889869 1.942380 2.025685 1.567331 1.428162 2.090759 1.627978 1.563350 1.375935 1.832415 2.094221 2.300466 1.859996 1.236121 1.889789 1.596229 1.708412 1.400275 1.789307 1.292366 1.125627 1.798154 1.832467 1.578804 1.974491 1.628337 1.346414 2.026130 1.734314 1.862774 1.745773 1.676671 1.787165 2.031453 2.689714 1.763087 2.573856 2.400336 2.165840 1.869123 1.610071 1.823815 2.154346 3.040394 2.800724 3.021150 2.448123 2.657704 2.275194 2.351598 2.361736 2.181437 2.060562 2.452641 2.229303 2.166209 2.183702 2.546880 2.683622 2.751832 2.859135 2.779658 2.391390 2.793599 2.708905 2.894135 2.923597 2.757879 2.852378 2.717926 2.705463 2.751046 2.783899 2.731055 2.739152 2.670100 2.798306 2.645807 2.905037 2.930890 3.664224 3.746830 4.115874 4.217026 4.935878 5.066643 57.408246 57.411603 57.398800 57.389265 57.387773 57.404245 57.389183 80.072182 80.071743 80.071100 80.070931 105.852122 105.843201</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.374155580921D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT791.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T03:24:51.000+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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.375536 -0.189804 -0.200257 -0.319048 -0.044870 0.003656 -0.290498 0.282413 0.158675 0.108635 -0.654996 -0.352288 -0.374969 0.270624 0.336464 0.285724 0.241025 0.249932 0.261714 0.355307 0.248098</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-14.01725 -10.03330 -10.02524 -10.01505 -9.98811 -9.97532 -9.96692 -9.95294 -0.99288 -0.96244 -0.93924 -0.90180 -0.88484 -0.82198 -0.74114 -0.70415 -0.66282 -0.62822 -0.60954 -0.55432 -0.53678 -0.51151 -0.49944 -0.47772 -0.46247 -0.45073 -0.43319 -0.40954 -0.40127 -0.39622 -0.38091 -0.37259 -0.35909 -0.33627 -0.31956 -0.30931 -0.27477 -0.26567 -0.25418 -0.23400 -0.21748 -0.21393</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.08951 -0.07360 -0.05467 0.02239 0.04678 0.05978 0.06599 0.07727 0.10016 0.10467 0.11306 0.13580 0.13719 0.14682 0.14777 0.15673 0.16649 0.17800 0.17966 0.19577 0.22066 0.23590 0.24210 0.24474 0.24974 0.26893 0.27479 0.28760 0.29709 0.30807 0.31688 0.32567 0.32873 0.34460 0.36313 0.37172 0.38101 0.39564 0.41162 0.41769 0.42128 0.44067 0.45568 0.47960 0.49539 0.53551 0.53925 0.55915 0.56512 0.60370 0.61963 0.63561 0.63750 0.64186 0.65799 0.69327 0.70043 0.72009 0.76648 0.79378 0.80351 0.81412 0.84117 0.84457 0.85650 0.87091 0.90471 0.93263 0.94108 0.96116 1.00174 1.03542 1.05294 1.06981 1.08919 1.11121 1.13343 1.18312 1.22375 1.27609 1.34592 1.40104 1.44064 1.50997 1.60073 1.71698 22.30144 22.38776 22.45732 22.52130 22.55039 22.56666 22.63896 31.44332 31.48011 31.49966 31.53596 41.46070 41.53196</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-18.79088 -18.76830 -14.08579 -14.05847 -14.02419 -14.01725 -10.03330 -10.02524 -10.01505 -9.98811 -9.97532 -9.96692 -9.95294 -0.99288 -0.96244 -0.93924 -0.90180 -0.88484 -0.82198 -0.74114 -0.70415 -0.66282 -0.62822 -0.60954 -0.55432 -0.53678 -0.51151 -0.49944 -0.47772 -0.46247 -0.45073 -0.43319 -0.40954 -0.40127 -0.39622 -0.38091 -0.37259 -0.35909 -0.33627 -0.31956 -0.30931 -0.27477 -0.26567 -0.25418 -0.23400 -0.21748 -0.21393 -0.08951 -0.07360 -0.05467 0.02239 0.04678 0.05978 0.06599 0.07727 0.10016 0.10467 0.11306 0.13580 0.13719 0.14682 0.14777 0.15673 0.16649 0.17800 0.17966 0.19577 0.22066 0.23590 0.24210 0.24474 0.24974 0.26893 0.27479 0.28760 0.29709 0.30807 0.31688 0.32567 0.32873 0.34460 0.36313 0.37172 0.38101 0.39564 0.41162 0.41769 0.42128 0.44067 0.45568 0.47960 0.49539 0.53551 0.53925 0.55915 0.56512 0.60370 0.61963 0.63561 0.63750 0.64186 0.65799 0.69327 0.70043 0.72009 0.76648 0.79378 0.80351 0.81412 0.84117 0.84457 0.85650 0.87091 0.90471 0.93263 0.94108 0.96116 1.00174 1.03542 1.05294 1.06981 1.08919 1.11121 1.13343 1.18312 1.22375 1.27609 1.34592 1.40104 1.44064 1.50997 1.60073 1.71698 22.30144 22.38776 22.45732 22.52130 22.55039 22.56666 22.63896 31.44332 31.48011 31.49966 31.53596 41.46070 41.53196</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="146">0.58056 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04951 -0.09535 0.05233 0.01441 0.04055 -0.01852 -0.01397 -0.02107 0.02131 0.00514 0.00626 0.00013 -0.00413 -0.00102 0.00725 0.00830 0.01311 0.00528 -0.00139 0.01415 -0.00740 0.01310 0.00568 0.00390 0.00470 -0.02682 -0.04177 0.00271 -0.00281 0.00075 0.00132 -0.00372 0.00271 0.00261 0.00931 -0.00109 0.01870 0.03740 -0.02547 0.00179 -0.01242 0.01357 -0.00183 -0.00255 -0.00243 0.02641 -0.01661 0.00244 0.01104 -0.00882 0.00895 -0.00407 0.00393 -0.00053 -0.00438 0.00206 -0.00369 -0.00156 0.00282 0.00993 -0.00213 0.00700 -0.00627 -0.00429 0.00650 0.00219 0.00574 -0.00549 -0.00691 0.00115 -0.00362 0.00225 0.00271 -0.01091 0.00011 0.00667 0.00537 0.00002 0.00480 0.00009 0.00280 0.00055 0.00436 0.00390 -0.00936 0.00067 0.00570 -0.00061 -0.00502 -0.00197 -0.00229 0.00243 -0.01706 0.00710 -0.00299 -0.00494 0.00493 0.00482 0.02791 0.00381 0.02652 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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">1.13242 0.85937 0.95409 0.90436 1.22225 1.24667 0.95173 0.43487 0.48373 0.19857 1.13254 0.85915 0.97730 0.85904 1.08771 1.26515 1.01705 0.27009 0.39712 0.36055 1.15920 0.83102 0.82246 0.72134 0.96865 0.96837 1.14369 0.07667 0.09630 0.40839 1.15913 0.83114 0.82218 0.72049 0.95001 1.00781 1.16570 0.02261 0.23092 0.41992 1.15974 0.83034 0.88764 0.73639 0.91535 1.13118 0.88793 -0.09075 0.29596 0.28864 1.15982 0.83027 0.89500 0.74559 1.07331 0.97188 0.86521 0.18818 -0.01344 0.28509 1.17447 0.81403 0.74762 0.61206 0.85073 0.88841 0.79445 0.14270 0.13962 0.11640 1.17427 0.81418 0.75993 0.26899 0.85686 0.89783 0.86108 -0.04999 -0.05475 0.19574 1.17452 0.81416 0.79062 0.24654 0.83499 0.89755 0.75759 0.06081 0.07933 0.17366 1.17433 0.81412 0.77328 0.23283 0.86885 0.90095 0.80649 -0.06740 0.16916 0.19388 1.17422 0.81436 0.73313 0.72549 0.99741 0.74184 0.95809 0.23072 0.07206 0.19868 1.17437 0.81413 0.76139 0.51290 0.86739 0.94893 0.78183 0.13200 0.13324 0.22387 1.17445 0.81425 0.78244 0.48084 0.93195 0.86728 0.76232 0.16708 0.18842 0.20701 0.51132 0.21045 0.48494 0.17299 0.50185 0.21138 0.50956 0.25056 0.50892 0.24315 0.51546 0.22293 0.48651 0.16591 0.51444 0.23358</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.388054 -0.225697 -0.196093 -0.329912 -0.042414 -0.000902 -0.280487 0.275856 0.170228 0.133503 -0.645982 -0.350053 -0.376046 0.278224 0.342076 0.286768 0.239887 0.247928 0.261610 0.347581 0.251981</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.70104122e-01 3.79581438e-01 1.19918845e-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">-0.6865 0.9648 0.3048</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2227</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.7105 -69.0250 -73.9679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6400 1.4883 3.9122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.1427 11.5428 6.5999 -0.6400 1.4883 3.9122</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.2414 18.0567 16.6329 2.7704 -22.9038 -3.1258 5.9020 -4.2810 -3.7201 15.2809</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1978.3100 -842.8351 -174.9646 20.3644 82.1524 -56.6347 26.8826 67.3838 -10.4958 -474.0174 -336.8599 -178.6658 21.2096 -4.3943 -21.4849</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">-640.208041</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.385E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.832E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.4886561,8.5817902,4.9068659,-0.4758383,1.1064879,2.9086011</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2701041 0.3795814 0.1199188</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="2.24615744"
                        y3="-1.53816931"
                        z3="1.03705">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000316162 -0.000019221 0.000254242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000337874 -0.000139248 0.000022179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000319252 0.000162789 0.000140148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000109531 0.000341923 -0.000019083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000069450 0.000010369 -0.000413916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000166745 -0.000024724 -0.000439881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000080948 -0.000684499 -0.000276090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000105812 -0.000267454 -0.000040853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000876603 0.000383121 -0.000104765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000076682 0.000149312 -0.000213095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022650 -0.000126185 -0.000026647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000113696 0.000192745 -0.000044533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000083579 -0.000243049 0.001358762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000282092 0.000204807 0.000118257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007414 -0.000128961 0.000135745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017300 -0.000000776 0.000079912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000093941 0.000072852 -0.000034439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000032368 0.000003306 -0.000010009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000091896 -0.000018580 0.000016335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000177012 -0.000021029 -0.000061639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000083126 0.000152503 -0.000440631</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.94313541"
                        y3="1.01429278"
                        z3="-0.70101696"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.68143931"
                        y3="1.14895932"
                        z3="-0.09759619"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.45849717"
                        y3="-1.59448459"
                        z3="-0.63474522"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.87623027"
                        y3="-1.55076537"
                        z3="-0.25835872"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.97917987"
                        y3="0.50089469"
                        z3="0.45013059"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.78102064"
                        y3="-1.09676672"
                        z3="-0.29528705"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.57159868"
                        y3="0.49986255"
                        z3="0.03730683"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.85862275"
                        y3="0.43917385"
                        z3="-0.41192948"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.68171459"
                        y3="-0.89637064"
                        z3="-0.27769491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.75092518"
                        y3="2.62424122"
                        z3="-0.01679087"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76918825"
                        y3="1.14743112"
                        z3="0.41000798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.96995197"
                        y3="-0.8141115"
                        z3="0.09464075"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.53809027"
                        y3="-1.52790226"
                        z3="-0.96596518"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.3383691"
                        y3="-2.58856138"
                        z3="-0.84791956"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.78443173"
                        y3="2.91966528"
                        z3="-0.25108409"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.48997964"
                        y3="2.97133966"
                        z3="0.99881015"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.06331582"
                        y3="3.08338148"
                        z3="-0.74850093"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.78670388"
                        y3="2.20935063"
                        z3="0.67402101"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.69920168"
                        y3="-1.11274888"
                        z3="1.74875578"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.92931862"
                        y3="-1.33871194"
                        z3="0.10726405"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,10,12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,10,7,9,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.2,9.2,13.1/rA:21OO1NNN2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;;;s1s4;s3;s2s3s7;s4s5s8;s3;s6s8;s5s6;s7;s4;s11;s11;s11;s12;s1;s13;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264342</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.24616"
                        y3="-1.53817"
                        z3="1.03705"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.94314"
                        y3="1.01429"
                        z3="-0.70102"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.68144"
                        y3="1.14896"
                        z3="-0.0976"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.4585"
                        y3="-1.59449"
                        z3="-0.63475"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.87623"
                        y3="-1.55077"
                        z3="-0.25836"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.97918"
                        y3="0.5009"
                        z3="0.45013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.78102"
                        y3="-1.09677"
                        z3="-0.29529"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5716"
                        y3="0.49986"
                        z3="0.03731"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.85862"
                        y3="0.43917"
                        z3="-0.41193"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.68172"
                        y3="-0.89637"
                        z3="-0.2777"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.75093"
                        y3="2.62424"
                        z3="-0.01679"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76919"
                        y3="1.14743"
                        z3="0.41001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.96995"
                        y3="-0.81411"
                        z3="0.09464"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.53809"
                        y3="-1.5279"
                        z3="-0.96597"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.33837"
                        y3="-2.58856"
                        z3="-0.84792"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.78443"
                        y3="2.91967"
                        z3="-0.25108"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.48998"
                        y3="2.97134"
                        z3="0.99881"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.06332"
                        y3="3.08338"
                        z3="-0.7485"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.7867"
                        y3="2.20935"
                        z3="0.67402"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.6992"
                        y3="-1.11275"
                        z3="1.74876"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.92932"
                        y3="-1.33871"
                        z3="0.10726"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C7H8N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</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/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,10,12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,10,7,9,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.2,9.2,13.1/rA:21OO1NNN2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;;;s1s4;s3;s2s3s7;s4s5s8;s3;s6s8;s5s6;s7;s4;s11;s11;s11;s12;s1;s13;/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-19178.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=000264342-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">000264342</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001336 0.000290 0.037906 0.007338</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.541921e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">796.8684065308</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.246157"
                                 y3="-1.538169"
                                 z3="1.03705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.943135"
                                 y3="1.014293"
                                 z3="-0.701017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.681439"
                                 y3="1.148959"
                                 z3="-0.097596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.458497"
                                 y3="-1.594485"
                                 z3="-0.634745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.87623"
                                 y3="-1.550765"
                                 z3="-0.258359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.97918"
                                 y3="0.500895"
                                 z3="0.450131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.781021"
                                 y3="-1.096767"
                                 z3="-0.295287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.571599"
                                 y3="0.499863"
                                 z3="0.037307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.858623"
                                 y3="0.439174"
                                 z3="-0.411929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.681715"
                                 y3="-0.896371"
                                 z3="-0.277695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.750925"
                                 y3="2.624241"
                                 z3="-0.016791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.769188"
                                 y3="1.147431"
                                 z3="0.410008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.969952"
                                 y3="-0.814111"
                                 z3="0.094641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.53809"
                                 y3="-1.527902"
                                 z3="-0.965965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.338369"
                                 y3="-2.588561"
                                 z3="-0.84792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.784432"
                                 y3="2.919665"
                                 z3="-0.251084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.48998"
                                 y3="2.97134"
                                 z3="0.99881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.063316"
                                 y3="3.083381"
                                 z3="-0.748501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.786704"
                                 y3="2.209351"
                                 z3="0.674021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.699202"
                                 y3="-1.112749"
                                 z3="1.748756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.929319"
                                 y3="-1.338712"
                                 z3="0.107264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,10,12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,10,7,9,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.2,9.2,13.1/rA:21OO1NNN2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;;;s1s4;s3;s2s3s7;s4s5s8;s3;s6s8;s5s6;s7;s4;s11;s11;s11;s12;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.165710 0.000000 3.310048 2.344679 0.000000 2.448223 3.603268 2.804410 0.000000 4.321148 5.477385 3.722368 2.365275 0.000000 5.639717 6.054959 3.757675 4.169556 2.434700 0.000000 1.478617 2.443706 2.508276 1.453281 3.685507 5.076188 0.000000 3.618399 3.628101 1.417614 2.428795 2.448378 2.442718 2.862633 0.000000 2.481856 1.261150 1.410093 2.479066 4.234686 4.914397 1.542317 2.472140 0.000000 3.273056 4.119390 2.464548 1.383810 1.362157 2.785755 2.470938 1.435556 2.873154 0.000000 4.546642 2.804618 1.479126 4.273761 4.938722 4.317441 3.870989 2.502994 2.481461 3.809887 0.000000 4.871204 4.843355 2.502646 3.684046 2.781804 1.372479 4.258855 1.411549 3.786584 2.415090 2.951965 0.000000 5.349784 6.240251 4.150091 3.590996 1.365099 1.362240 4.775320 2.735308 5.014227 2.319791 5.067505 2.321409 0.000000 2.024203 2.587859 3.371469 2.106857 4.470733 6.046620 1.099473 3.845589 2.153606 3.352565 4.619002 5.253889 5.654459 0.000000 2.880293 4.448252 3.827498 1.023749 2.515761 4.715486 2.147579 3.339166 3.415910 2.056510 5.294741 4.470102 3.870669 2.444934 0.000000 4.663128 2.274967 2.091782 4.720471 5.777997 5.388335 4.016677 3.389615 2.486807 4.543646 1.100139 4.025676 6.055145 4.567265 5.726069 0.000000 4.839555 3.568951 2.135377 4.849356 5.256316 4.294091 4.459929 2.856508 3.205500 4.238104 1.104543 2.962629 5.207522 5.319612 5.860537 1.800142 0.000000 5.414029 3.546370 2.132544 4.695907 5.047513 4.166861 4.541977 2.774018 3.213758 4.076169 1.104090 2.906564 5.010194 5.237913 5.679477 1.799018 1.802135 0.000000 5.517215 5.068557 2.794916 4.606839 3.875025 2.095459 4.959701 2.191856 4.195381 3.431075 2.662502 1.094387 3.298042 5.946466 5.463717 3.756778 2.422686 2.492001 0.000000 0.993311 3.474632 3.091954 2.729926 4.123601 5.116398 2.045742 3.268962 2.665040 3.134021 4.240457 4.350907 4.962487 2.871549 3.282166 4.501887 4.324861 5.149750 4.933857 0.000000 6.248263 7.308938 5.243049 4.457457 2.096144 2.098684 5.729622 3.828777 6.077064 3.300120 6.133928 3.307375 1.093504 6.558582 4.548369 7.135064 6.237115 6.019001 4.183391 5.867351 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.933196"
                                 y3="-1.74911"
                                 z3="1.21345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.989438"
                                 y3="0.699738"
                                 z3="-0.492191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.719787"
                                 y3="1.06716"
                                 z3="-0.032618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.255741"
                                 y3="-1.646507"
                                 z3="-0.566835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.081538"
                                 y3="-1.365001"
                                 z3="-0.337901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.014271"
                                 y3="0.795055"
                                 z3="0.288144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.598079"
                                 y3="-1.279486"
                                 z3="-0.147968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.598102"
                                 y3="0.548295"
                                 z3="0.027167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.836801"
                                 y3="0.239479"
                                 z3="-0.268384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.828374"
                                 y3="-0.833621"
                                 z3="-0.28605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.932143"
                                 y3="2.528964"
                                 z3="0.043863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.745244"
                                 y3="1.316819"
                                 z3="0.320265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.115362"
                                 y3="-0.518468"
                                 z3="-0.058464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.347969"
                                 y3="-1.792214"
                                 z3="-0.767334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.049671"
                                 y3="-2.626083"
                                 z3="-0.781379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.002617"
                                 y3="2.716711"
                                 z3="-0.126842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.645131"
                                 y3="2.912625"
                                 z3="1.039073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.340754"
                                 y3="3.045717"
                                 z3="-0.732179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.672177"
                                 y3="2.37827"
                                 z3="0.57652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.38884"
                                 y3="-1.262585"
                                 z3="1.886976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.121555"
                                 y3="-0.944311"
                                 z3="-0.103014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,10,12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,10,7,9,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.2,9.2,13.1/rA:21OO1NNN2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;;;s1s4;s3;s2s3s7;s4s5s8;s3;s6s8;s5s6;s7;s4;s11;s11;s11;s12;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3763563 0.6992086 0.5052566</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= 4465 NPrTT= 23302 LenC2= 4236 LenP2D= 15073.</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= 146 RedAO= T EigKep= 1.71D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-639.978056044748</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.754797998650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.223258046099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.147149528018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.392351529368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.179683049075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032533521058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.204840652741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025157603665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.207508758771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002668106031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.207995854188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000487095416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208019999672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024145485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208026912917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006913245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208052124579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025211662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208051746257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000378322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208052434633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000688377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208052488134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208052540045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208052541555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208052541645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208052541659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.208052541663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-640.208052542</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">6.374154889628e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.088433670364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.013941722328e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255266.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84532 IEndB=       84532 NGot=   939524096 MDV=   881857019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857019 LenY=   881835262</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523736 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=59177118.</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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 4.75D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.40D+02 1.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 1.16D+00 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 1.36D-03 4.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 3.01D-07 7.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 2.71D-11 4.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 3.05D-15 4.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 313 with 66 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 110.27 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">158.807 -2.183 110.373 -5.753 7.008 61.624</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">356.331 -15.694 217.993 -24.599 23.992 105.187</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">PT836.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T03:28:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.79089 -18.76830 -14.08579 -14.05847 -14.02419 -14.01725 -10.03329 -10.02524 -10.01506 -9.98811 -9.97532 -9.96693 -9.95293 -0.99288 -0.96245 -0.93924 -0.90180 -0.88484 -0.82199 -0.74114 -0.70415 -0.66282 -0.62822 -0.60954 -0.55432 -0.53678 -0.51151 -0.49944 -0.47772 -0.46247 -0.45073 -0.43319 -0.40954 -0.40128 -0.39622 -0.38091 -0.37259 -0.35909 -0.33627 -0.31956 -0.30931 -0.27478 -0.26567 -0.25418 -0.23400 -0.21748 -0.21393</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.08951 -0.07360 -0.05467 0.02239 0.04678 0.05976 0.06599 0.07727 0.10015 0.10467 0.11305 0.13579 0.13719 0.14685 0.14776 0.15673 0.16649 0.17800 0.17964 0.19578 0.22065 0.23588 0.24210 0.24459 0.24969 0.26891 0.27478 0.28758 0.29708 0.30806 0.31683 0.32567 0.32872 0.34452 0.36314 0.37172 0.38100 0.39564 0.41156 0.41770 0.42126 0.44069 0.45561 0.47960 0.49535 0.53549 0.53926 0.55915 0.56510 0.60369 0.61961 0.63561 0.63750 0.64187 0.65800 0.69327 0.70039 0.72009 0.76646 0.79380 0.80351 0.81414 0.84118 0.84458 0.85651 0.87090 0.90472 0.93262 0.94105 0.96117 1.00173 1.03542 1.05293 1.06980 1.08918 1.11116 1.13341 1.18310 1.22376 1.27607 1.34592 1.40087 1.44065 1.50997 1.60071 1.71697 22.30143 22.38775 22.45731 22.52130 22.55039 22.56665 22.63896 31.44331 31.48010 31.49966 31.53596 41.46069 41.53195</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N N N C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.388045 -0.225708 -0.196099 -0.329831 -0.042245 -0.000767 -0.280547 0.275996 0.170252 0.133256 -0.645924 -0.350157 -0.376187 0.278237 0.342065 0.286751 0.239864 0.247909 0.261609 0.347588 0.251982</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.040457 -0.225708 -0.196099 0.012234 -0.042245 -0.000767 -0.002310 0.275996 0.170252 0.133256 0.128601 -0.088548 -0.124206</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.37504275e-01 4.06073302e-01 1.00700409e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.58806870e+02 -2.18273894e+00 1.10372911e+02 -5.75271951e+00 7.00801072e+00 6.16236718e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0008 -0.0001 0.0005 4.6507 5.3641 12.8234 66.8595 82.7924 127.5591</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">66.8419 82.7766 127.5512 189.4266 201.3777 260.8283 286.8714 303.7262 329.0447 368.9904 403.6175 433.8392 460.8073 475.2728 542.5772 576.0175 593.3317 656.6650 682.8078 722.2766 753.4956 776.9190 858.9145 864.2191 887.3959 902.9825 933.3307 1005.7637 1064.0563 1119.8649 1123.6230 1155.7056 1189.0237 1222.0575 1271.1452 1283.4378 1309.8712 1320.1408 1350.2462 1381.4721 1398.2456 1413.3553 1425.5110 1479.2177 1489.9345 1499.7238 1546.4778 1551.4109 1617.7302 2992.5217 3080.9058 3116.5976 3126.1358 3151.8592 3173.0885 3530.8140 3534.2662</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">6.1504 6.2859 3.4399 1.5480 2.2456 3.8810 2.6779 1.6154 3.4636 5.0723 4.4543 6.7888 5.7375 4.0720 7.1931 4.8823 3.6440 1.6316 5.8194 7.7548 5.3086 5.7939 4.0798 4.7449 1.4940 5.6056 1.4651 4.6885 2.7410 3.1282 1.3515 2.2625 2.0176 1.7049 4.6823 3.2745 1.7829 2.9498 1.8532 1.1362 1.5692 2.4689 1.2716 1.1032 1.0548 2.9750 6.7413 5.2142 9.1316 1.0344 1.1027 1.0882 1.0996 1.0915 1.0932 1.0771 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0162 0.0254 0.0330 0.0327 0.0537 0.1556 0.1298 0.0878 0.2209 0.4069 0.4275 0.7528 0.7178 0.5419 1.2476 0.9544 0.7558 0.4145 1.5985 2.3836 1.7758 2.0605 1.7733 2.0880 0.6932 2.6930 0.7519 2.7943 1.8285 2.3114 1.0054 1.7804 1.6806 1.5002 4.4576 3.1779 1.8023 3.0288 1.9907 1.2775 1.8076 2.9057 1.5225 1.4222 1.3796 3.9424 9.4991 7.3942 14.0803 5.4576 6.1671 6.2276 6.3313 6.3887 6.4848 7.9117 7.8488</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.2929 5.0997 0.1084 0.0547 0.4899 6.9326 16.0749 64.8190 29.1509 11.6598 6.2119 5.0364 2.1291 2.8183 4.7626 5.4262 32.4384 95.1039 25.3559 9.3616 7.8487 15.3983 8.6336 69.6279 19.8530 147.2612 1.1965 14.8638 11.0620 3.0264 0.9319 46.0130 23.7565 94.1036 85.3979 39.6419 38.9307 6.0820 25.6401 45.3582 15.1739 58.9864 58.9659 27.1760 26.7199 151.7185 61.0130 89.0402 450.5421 28.8842 19.7912 6.4497 1.0244 16.9123 10.9568 51.4986 13.6237</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.33 -0.17 -0.20 -0.02 0.03 0.13 -0.03 0.00 0.02 -0.05 -0.03 0.17 -0.04 -0.01 0.15 -0.06 0.08 -0.19 0.02 -0.01 -0.07 -0.04 0.03 -0.02 -0.03 0.01 0.04 -0.04 0.00 0.11 -0.02 0.00 0.05 -0.05 0.08 -0.19 -0.05 0.03 0.00 -0.09 0.08 -0.28 -0.07 -0.04 0.23 0.00 -0.01 0.19 -0.15 -0.01 0.02 0.08 0.02 -0.02 -0.06 0.11 -0.33 0.45 -0.28 -0.03 -0.04 0.02 0.04 -0.08 -0.15 -0.08 0.08 0.02 0.38 -0.01 0.04 -0.14 0.01 0.06 -0.14 0.01 -0.01 0.05 0.01 -0.03 0.14 -0.01 0.01 -0.04 0.00 0.03 -0.08 0.02 0.03 0.11 0.00 0.02 -0.06 -0.04 0.05 -0.31 0.00 0.00 0.01 0.02 -0.04 0.15 0.02 0.07 -0.05 0.02 0.06 -0.15 -0.06 0.06 -0.42 0.04 0.17 -0.33 -0.13 -0.06 -0.32 0.00 0.01 0.00 -0.09 -0.21 -0.04 0.02 -0.06 0.25 0.14 -0.06 0.00 -0.03 0.00 -0.02 -0.01 -0.01 0.05 -0.01 -0.02 0.12 -0.03 0.06 -0.17 -0.01 0.01 0.05 0.01 -0.01 0.05 -0.01 -0.02 0.10 -0.01 0.00 0.04 -0.01 0.00 0.02 -0.05 0.01 -0.19 0.01 -0.03 0.19 -0.02 0.07 -0.18 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               <property>
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                        x3="0.750925"
                        y3="2.624241"
                        z3="-0.016791"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.769188"
                        y3="1.147431"
                        z3="0.410008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.969952"
                        y3="-0.814111"
                        z3="0.094641"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.53809"
                        y3="-1.527902"
                        z3="-0.965965"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.338369"
                        y3="-2.588561"
                        z3="-0.84792"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.784432"
                        y3="2.919665"
                        z3="-0.251084"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.48998"
                        y3="2.97134"
                        z3="0.99881"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.063316"
                        y3="3.083381"
                        z3="-0.748501"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.786704"
                        y3="2.209351"
                        z3="0.674021"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.699202"
                        y3="-1.112749"
                        z3="1.748756"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.929319"
                        y3="-1.338712"
                        z3="0.107264"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,10,12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,10,7,9,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.2,9.2,13.1/rA:21OO1NNN2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;;;s1s4;s3;s2s3s7;s4s5s8;s3;s6s8;s5s6;s7;s4;s11;s11;s11;s12;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
