<?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-KIMIK2154</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151609</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.4975"
                        y3="-1.6369"
                        z3="0.0147"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.3210"
                        y3="-2.0567"
                        z3="-0.0035"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.1972"
                        y3="-0.2878"
                        z3="-0.0050"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.6030"
                        y3="1.5030"
                        z3="-0.0008"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.4023"
                        y3="-1.2589"
                        z3="0.0003"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.8026"
                        y3="1.0970"
                        z3="0.0020"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.9348"
                        y3="3.2697"
                        z3="0.0030"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1966"
                        y3="-0.6965"
                        z3="-0.0021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.8720"
                        y3="0.1781"
                        z3="-0.0027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5022"
                        y3="-0.2240"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6602"
                        y3="-2.3455"
                        z3="-0.0020"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.6991"
                        y3="1.8756"
                        z3="0.0014"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3490"
                        y3="0.5829"
                        z3="-0.0057"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.4340"
                        y3="-2.7296"
                        z3="-0.0055"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.0241"
                        y3="-3.3631"
                        z3="-0.0027"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.2826"
                        y3="0.0104"
                        z3="-0.0307"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.3627"
                        y3="1.2041"
                        z3="0.8959"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.3377"
                        y3="1.2378"
                        z3="-0.8833"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.8855"
                        y3="3.6126"
                        z3="0.0051"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.1495"
                        y3="3.9059"
                        z3="0.0030"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6035"
                        y3="-1.8061"
                        z3="0.9667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
               </bondArray>
               <formula concise="C 6 H 8 N 6 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10379999999998</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/C6H8N6O/c1-12(13)5-3-4(9-2-8-3)10-6(7)11-5/h2,8,13H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,8,10,9,12,7,2,5,6,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:21ONNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;s1;;;;;s2;s3s4s8;s5s6s8;s2s5;s4s6s7;s3;s2;s11;s13;s13;s13;s7;s7;s1;/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-19631.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=000151609.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151609</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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 2 2 2 2 2 2 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 21 8 11 14 9 13 9 12 10 11 10 12 12 19 20 9 10 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3823 0.9727 1.3659 1.37 1.0113 1.4047 1.4439 1.3519 1.3544 1.3716 1.3158 1.3547 1.3505 1.4139 1.0107 1.0107 1.3809 1.3885 1.0807 1.0954 1.095 1.0951</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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">3 8 8 11 1 1 9 9 10 10 12 12 19 2 2 9 3 3 4 5 5 6 2 2 5 4 4 6 3 3 3 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">21 11 14 14 9 13 13 12 11 12 19 20 20 9 10 10 4 8 8 6 8 8 5 15 15 6 7 7 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">101.9699 107.395 126.4838 126.1212 121.9139 114.5361 123.5425 117.4457 104.6536 112.3943 119.4297 119.4159 121.1543 134.5242 104.6698 120.8059 120.8472 121.3311 117.8217 126.1736 111.1196 122.7068 112.1619 121.8468 125.9913 128.8256 115.5649 115.6095 111.3901 110.591 110.6582 107.7354 107.641 108.7068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">21 21 11 11 14 14 8 8 14 14 1 1 13 13 1 1 1 9 9 9 12 12 9 9 11 11 10 10 12 12 10 10 19 19 20 20 2 2 10 10 2 2 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">3 3 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 13 13 9 9 12 12 10 10 11 11 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">9 13 9 10 9 10 5 15 5 15 4 8 4 8 16 17 18 16 17 18 3 8 6 7 6 8 2 15 5 8 4 7 4 6 4 6 3 4 3 4 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-93.4006 85.638 -179.9915 0.0029 -0.0048 179.9895 -0.0014 179.9985 -179.9881 0.0118 178.9418 -1.0484 -0.0089 -179.9991 2.2786 -117.4996 121.9826 -178.7006 61.5213 -58.9965 -179.9981 -0.0076 0.0002 -179.985 179.9856 0.0027 -0.0008 179.9993 -179.9954 -0.0144 0.0107 179.9959 -179.972 0.0408 -0.0356 179.9773 -0.0122 179.9973 179.9942 0.0037 -0.0035 -179.9871 179.9918 0.0082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">110</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= 4207 LenP2D= 14814.</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= 1.20D-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 15 out of a maximum of 110</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">0.00160 0.00847 0.01375 0.01509 0.01518 0.01748 0.01918 0.02144 0.02218 0.02257 0.02331 0.02351 0.02403 0.02935 0.04419 0.05000 0.07592 0.07954 0.13679 0.15550 0.15805 0.15998 0.16013 0.16055 0.17197 0.19510 0.21710 0.22324 0.23799 0.24763 0.24895 0.25081 0.25571 0.26829 0.31328 0.34350 0.34433 0.34689 0.35914 0.36425 0.41009 0.42138 0.43108 0.44863 0.45852 0.45855 0.46007 0.46671 0.48996 0.49730 0.52087 0.52320 0.52701 0.53915 0.55145 0.59306 0.63557</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.04212432D-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">0.00109330 0.00000177 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000257 0.00000206 0.00000206</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="100">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="100">2.79995 1.87955 2.64787 2.62909 1.92447 2.67258 2.78628 2.56817 2.61793 2.66387 2.54616 2.57755 2.58447 2.60763 1.91967 1.91802 2.67639 2.71903 2.05651 2.09282 2.08360 2.08072 1.79430 1.86177 2.16649 2.25212 1.94279 1.94437 2.09326 2.06413 1.82508 1.98125 2.06883 2.08792 2.12632 2.38353 1.83828 2.06130 2.03594 2.16625 2.07936 2.20817 1.91889 2.15605 1.98069 2.13368 2.16881 2.22352 2.01777 2.04188 1.94307 1.91800 1.86047 1.91508 1.90995 1.91653 -2.25023 1.64637 -3.13032 -0.00277 -0.06272 3.06483 -0.00448 3.13553 -3.06721 0.07280 -2.91576 0.28798 -0.60168 2.60205 0.90779 -1.21765 2.98961 -1.40562 2.75213 0.67621 -3.04457 0.03813 -0.01103 3.13566 3.11670 -0.01124 0.00973 -3.13025 -3.11144 0.01475 -0.01565 3.12078 3.13639 -0.00066 -0.02106 3.12507 -0.11724 3.08794 3.03971 -0.03829 0.00879 -3.11964 3.13943 0.01101</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="100">0.00040 0.00010 0.00005 -0.00002 0.00002 0.00023 0.00014 -0.00004 0.00007 0.00010 -0.00002 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00012 0.00000 -0.00010 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00005 -0.00005 0.00016 -0.00008 -0.00006 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00001 0.00004 0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00015 0.00003 0.00005 -0.00007 0.00007 0.00004 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00001 0.00007 0.00002 -0.00003 -0.00004 0.00007 0.00007 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00005 -0.00007 0.00001 0.00007 -0.00008 -0.00003 0.00008 0.00001 -0.00004 0.00009 0.00006 -0.00005 0.00005 -0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="100">-0.00023 0.00002 -0.00001 0.00004 0.00000 -0.00007 -0.00001 -0.00002 -0.00005 -0.00008 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00008 -0.00003 0.00018 -0.00009 0.00024 0.00039 0.00033 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00015 -0.00014 0.00000 0.00005 -0.00002 -0.00003 -0.00001 -0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00013 0.00008 0.00006 0.00000 0.00000 -0.00001 0.00049 -0.00057 -0.00074 -0.00077 0.00008 0.00005 0.00126 0.00018 0.00037 -0.00071 -0.00038 -0.00059 0.00082 0.00061 -0.00053 -0.00049 -0.00056 -0.00166 -0.00163 -0.00169 -0.00020 0.00000 0.00000 0.00010 0.00059 0.00062 -0.00116 -0.00006 -0.00007 -0.00010 0.00005 -0.00005 -0.00001 0.00007 0.00001 0.00010 0.00014 -0.00008 0.00018 -0.00005 0.00011 0.00013 0.00008 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="100">0.00104 0.00014 0.00024 -0.00015 0.00005 0.00026 0.00010 0.00007 0.00032 0.00057 0.00000 -0.00016 -0.00006 -0.00003 0.00000 -0.00001 0.00003 -0.00040 0.00002 -0.00026 0.00009 -0.00003 -0.00035 0.00001 -0.00084 0.00064 0.00042 0.00057 -0.00003 -0.00025 -0.00016 0.00004 0.00017 -0.00009 -0.00008 -0.00016 0.00003 0.00011 -0.00041 0.00035 0.00005 -0.00009 0.00004 0.00002 0.00010 0.00014 -0.00024 0.00003 -0.00016 0.00014 0.00053 -0.00052 -0.00004 0.00010 -0.00007 0.00001 0.00416 0.00323 0.00244 0.00106 -0.00007 -0.00145 -0.00013 -0.00005 0.00264 0.00272 -0.00024 -0.00005 0.00110 0.00129 0.00041 0.00029 0.00059 -0.00087 -0.00099 -0.00069 -0.00053 -0.00069 0.00071 -0.00138 -0.00074 0.00155 -0.00089 -0.00096 0.00304 0.00046 -0.00057 0.00155 0.00065 -0.00122 0.00065 -0.00122 -0.00111 -0.00090 0.00040 0.00061 -0.00164 0.00057 -0.00273 -0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="100">0.00081 0.00015 0.00023 -0.00011 0.00005 0.00019 0.00008 0.00005 0.00027 0.00049 0.00001 -0.00012 -0.00005 -0.00002 0.00001 -0.00001 0.00002 -0.00036 0.00002 -0.00025 0.00010 -0.00002 -0.00028 -0.00002 -0.00066 0.00055 0.00065 0.00095 0.00029 -0.00024 -0.00013 0.00004 0.00015 -0.00009 -0.00007 -0.00019 0.00006 0.00012 -0.00026 0.00021 0.00006 -0.00004 0.00002 -0.00001 0.00009 0.00010 -0.00020 0.00004 -0.00014 0.00010 0.00040 -0.00044 0.00001 0.00010 -0.00007 0.00000 0.00466 0.00265 0.00171 0.00029 0.00001 -0.00140 0.00113 0.00013 0.00301 0.00201 -0.00062 -0.00065 0.00192 0.00190 -0.00011 -0.00020 0.00004 -0.00253 -0.00262 -0.00238 -0.00073 -0.00070 0.00072 -0.00129 -0.00015 0.00217 -0.00204 -0.00102 0.00297 0.00036 -0.00052 0.00150 0.00063 -0.00115 0.00067 -0.00112 -0.00097 -0.00099 0.00058 0.00056 -0.00154 0.00070 -0.00265 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="100">2.80075 1.87971 2.64810 2.62897 1.92453 2.67277 2.78636 2.56823 2.61820 2.66435 2.54617 2.57743 2.58442 2.60761 1.91967 1.91801 2.67641 2.71867 2.05653 2.09257 2.08369 2.08070 1.79402 1.86175 2.16583 2.25267 1.94344 1.94531 2.09355 2.06389 1.82496 1.98130 2.06898 2.08784 2.12625 2.38334 1.83833 2.06142 2.03568 2.16645 2.07942 2.20812 1.91891 2.15604 1.98078 2.13379 2.16861 2.22357 2.01763 2.04199 1.94347 1.91756 1.86048 1.91517 1.90989 1.91653 -2.24558 1.64902 -3.12861 -0.00249 -0.06270 3.06342 -0.00335 3.13567 -3.06420 0.07481 -2.91637 0.28733 -0.59976 2.60395 0.90767 -1.21785 2.98965 -1.40815 2.74952 0.67383 -3.04530 0.03743 -0.01031 3.13437 3.11655 -0.00907 0.00769 -3.13127 -3.10847 0.01511 -0.01618 3.12228 3.13702 -0.00181 -0.02040 3.12395 -0.11821 3.08695 3.04029 -0.03773 0.00725 -3.11894 3.13678 0.01060</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">0.000404 0.000069 0.004403 0.001093</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">-1.688512e-06</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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 21 8 11 14 9 13 9 12 10 11 10 12 12 19 20 9 10 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4817 0.9946 1.4012 1.3913 1.0184 1.4143 1.4744 1.359 1.3853 1.4097 1.3474 1.364 1.3676 1.3799 1.0158 1.015 1.4163 1.4388 1.0883 1.1075 1.1026 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">3 8 8 11 1 1 9 9 10 10 12 12 19 2 2 9 3 3 4 5 5 6 2 2 5 4 4 6 3 3 3 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">21 11 14 14 9 13 13 12 11 12 19 20 20 9 10 10 4 8 8 6 8 8 5 15 15 6 7 7 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">102.8056 106.6715 124.131 129.0372 111.3136 111.4039 119.9349 118.2658 104.5694 113.5175 118.535 119.6293 121.8292 136.5664 105.3255 118.1039 116.6505 124.117 119.1388 126.5186 109.9442 123.5323 113.4854 122.251 124.2636 127.3984 115.6097 116.9914 111.3299 109.8933 106.5971 109.7259 109.4324 109.8093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">21 21 11 11 14 14 8 8 14 14 1 1 13 13 1 1 1 9 9 9 12 12 9 9 11 11 10 10 12 12 10 10 19 19 20 20 2 2 10 10 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">3 3 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 13 13 9 9 12 12 10 10 11 11 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">9 13 9 10 9 10 5 15 5 15 4 8 4 8 16 17 18 16 17 18 3 8 6 7 6 8 2 15 5 8 4 7 4 6 4 6 3 4 3 4 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-128.9289 94.3301 -179.3541 -0.159 -3.5934 175.6017 -0.2567 179.6529 -175.7383 4.1713 -167.0605 16.5 -34.4738 149.0867 52.0124 -69.7661 171.2921 -80.5359 157.6856 38.7438 -174.4407 2.1846 -0.632 179.6601 178.5735 -0.6439 0.5577 -179.3498 -178.2726 0.8449 -0.8969 178.8075 179.7018 -0.0378 -1.2069 179.0535 -6.7176 176.9259 174.1624 -2.1941 0.5035 -178.742 179.8762</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</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="2.4975"
                                 y3="-1.6369"
                                 z3="0.0147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.3210"
                                 y3="-2.0567"
                                 z3="-0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.1972"
                                 y3="-0.2878"
                                 z3="-0.0050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.6030"
                                 y3="1.5030"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.4023"
                                 y3="-1.2589"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.8026"
                                 y3="1.0970"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.9348"
                                 y3="3.2697"
                                 z3="0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.1966"
                                 y3="-0.6965"
                                 z3="-0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.8720"
                                 y3="0.1781"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5022"
                                 y3="-0.2240"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6602"
                                 y3="-2.3455"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.6991"
                                 y3="1.8756"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.3490"
                                 y3="0.5829"
                                 z3="-0.0057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.4340"
                                 y3="-2.7296"
                                 z3="-0.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.0241"
                                 y3="-3.3631"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.2826"
                                 y3="0.0104"
                                 z3="-0.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.3627"
                                 y3="1.2041"
                                 z3="0.8959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.3377"
                                 y3="1.2378"
                                 z3="-0.8833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.8855"
                                 y3="3.6126"
                                 z3="0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.1495"
                                 y3="3.9059"
                                 z3="0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6035"
                                 y3="-1.8061"
                                 z3="0.9667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10379999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N6O/c1-12(13)5-3-4(9-2-8-3)10-6(7)11-5/h2,8,13H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,8,10,9,12,7,2,5,6,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:21ONNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;s1;;;;;s2;s3s4s8;s5s6s8;s2s5;s4s6s7;s3;s2;s11;s13;s13;s13;s7;s7;s1;/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">1.0195812 0.8665944 0.4706408</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.05466 -0.00717 -0.00318 0.01563 0.04436 0.06475 0.08717 0.09405 0.11120 0.11613 0.12455 0.13640 0.15520 0.15851 0.17420 0.18013 0.19811 0.21534 0.21746 0.22060 0.23722 0.25383 0.25630 0.27530 0.28387 0.29189 0.29927 0.29968 0.32795 0.33664 0.34329 0.34898 0.38543 0.39151 0.39907 0.40704 0.42899 0.43725 0.43841 0.45384 0.47266 0.49482 0.51345 0.52869 0.53183 0.55647 0.56431 0.58493 0.59268 0.62797 0.63176 0.63685 0.66280 0.66431 0.68020 0.70713 0.72694 0.73866 0.75318 0.76345 0.80571 0.82431 0.83304 0.84440 0.87008 0.88064 0.91552 0.92452 0.95580 0.95708 1.00811 1.03327 1.06326 1.07443 1.10637 1.13874 1.16569 1.19378 1.23255 1.32857 1.39653 1.39937 1.43375 1.52314 1.56336 1.63671 22.33849 22.45252 22.51101 22.54070 22.61444 22.73180 31.46341 31.47400 31.48105 31.53964 31.56376 31.59073 41.43439</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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                     </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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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">1.13243 0.85927 0.96047 0.93313 1.36299 0.94520 1.10988 0.50852 0.25649 0.31873 1.15911 0.83107 0.83525 0.69642 1.01262 0.99395 1.14168 0.11746 0.12301 0.45221 1.15909 0.83114 0.81891 0.68635 0.97108 0.80001 1.29479 0.10854 0.00461 0.44453 1.15953 0.83055 0.86922 0.70574 1.03652 1.01208 0.94588 0.09414 0.09853 0.32331 1.15973 0.83031 0.88942 0.72856 1.15034 0.91170 0.88277 0.27674 -0.10335 0.28550 1.15967 0.83040 0.88441 0.71459 1.09612 0.94494 0.91969 0.20318 -0.05291 0.29199 1.15908 0.83138 0.81948 0.72924 0.99447 0.93805 1.21411 0.16479 0.19573 0.56319 1.17404 0.81403 0.75247 0.24790 0.96416 0.83009 0.91675 0.01826 -0.01899 0.23372 1.17428 0.81410 0.77063 0.19273 0.85817 0.91229 0.82569 -0.00306 0.03974 0.18459 1.17424 0.81401 0.77371 0.32680 0.89362 0.90469 0.83101 0.21805 -0.06824 0.21547 1.17434 0.81415 0.77796 0.42399 0.81049 0.97412 0.81633 0.11286 0.15270 0.21020 1.17439 0.81435 0.77933 0.24458 0.88006 0.86137 0.80209 0.30039 0.01902 0.19653 1.17419 0.81438 0.73738 0.68337 0.83138 0.91318 0.97330 0.12584 0.15230 0.23570 0.48915 0.19032 0.51595 0.22225 0.50966 0.25424 0.51388 0.24055 0.51193 0.22542 0.49230 0.18391 0.49483 0.19363 0.49670 0.14231</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.2748 -1.9738 1.7025</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7947</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.4572 -55.4814 -75.7110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8339 4.7970 -3.6359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2407 14.7352 -5.4945 -2.8339 4.7970 -3.6359</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.2253 4.1127 0.0075 -21.4363 7.5620 11.5953 2.6161 -6.7615 6.0157 -10.0187</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1542.5647 -926.3428 -82.4111 -28.8771 27.5307 -35.2944 -9.9412 0.7180 -0.8492 -431.0931 -264.5428 -247.6227 -25.2694 16.6890 -5.8049</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="2.445057"
                                 y3="-1.614474"
                                 z3="0.290419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.321768"
                                 y3="-2.131863"
                                 z3="0.083256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.214198"
                                 y3="-0.167607"
                                 z3="0.510911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.61116"
                                 y3="1.519394"
                                 z3="0.116421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.4340"
                                 y3="-1.288448"
                                 z3="-0.185413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.807529"
                                 y3="1.107868"
                                 z3="-0.151295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.915508"
                                 y3="3.27393"
                                 z3="-0.141969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.18478"
                                 y3="-0.737428"
                                 z3="0.094799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.878221"
                                 y3="0.190594"
                                 z3="0.215925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.516837"
                                 y3="-0.222971"
                                 z3="-0.081961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.676318"
                                 y3="-2.39843"
                                 z3="-0.089139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.706067"
                                 y3="1.912803"
                                 z3="-0.054828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.327031"
                                 y3="0.6417"
                                 z3="-0.018788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.460082"
                                 y3="-2.783178"
                                 z3="0.123406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.066595"
                                 y3="-3.413007"
                                 z3="-0.140391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.547475"
                                 y3="0.382657"
                                 z3="-1.072729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.228203"
                                 y3="0.489815"
                                 z3="0.598082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.007067"
                                 y3="1.693575"
                                 z3="0.040677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.864694"
                                 y3="3.611474"
                                 z3="-0.272546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.127926"
                                 y3="3.909009"
                                 z3="-0.061003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.864832"
                                 y3="-1.903415"
                                 z3="1.144566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10379999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N6O/c1-12(13)5-3-4(9-2-8-3)10-6(7)11-5/h2,8,13H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,8,10,9,12,7,2,5,6,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:21ONNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;s1;;;;;s2;s3s4s8;s5s6s8;s2s5;s4s6s7;s3;s2;s11;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.822398 0.000000 1.481667 3.236096 0.000000 3.635187 3.768704 2.360365 0.000000 4.913035 2.290208 4.831863 4.153081 0.000000 5.068604 3.571883 4.270789 2.468012 2.477087 0.000000 5.947844 5.442963 4.697392 2.340060 4.808638 2.342566 0.000000 2.779123 1.401195 2.500589 2.393164 2.332623 2.469613 4.084240 0.000000 2.391401 2.617514 1.414270 1.359019 3.649581 2.861729 3.585040 1.416286 0.000000 4.215632 2.258175 3.778252 2.757456 1.409657 1.363979 3.548734 1.438848 2.448688 0.000000 4.212409 1.391253 4.524682 4.541383 1.347372 3.509302 5.723399 2.239966 3.649901 2.181309 0.000000 4.742411 4.065227 3.629892 1.385347 3.640167 1.367642 1.379901 2.705153 2.355691 2.284647 4.419196 0.000000 2.442091 4.584408 1.474434 2.857373 6.078052 5.157381 4.994291 3.774615 2.501052 4.920844 5.854984 4.228815 0.000000 2.309521 1.018388 3.173057 4.305229 3.271895 4.511957 6.217011 2.145171 3.004449 3.241148 2.181149 4.841891 4.468714 0.000000 4.875995 2.176182 5.411285 5.618265 2.156563 4.528304 6.785288 3.279522 4.667423 3.237588 1.088260 5.497509 6.748825 2.617321 0.000000 2.657448 4.757116 2.142040 3.365738 6.273592 5.481883 5.398517 4.067854 2.970258 5.195735 5.999159 4.633582 1.107470 4.580965 6.840621 0.000000 2.775302 5.276408 2.120382 3.791441 6.939815 6.113396 5.895484 4.608019 3.384961 5.828894 6.608903 5.176698 1.102592 5.013635 7.443241 1.807342 0.000000 3.364731 5.071186 2.076959 2.403423 6.208767 4.853889 4.232903 4.012554 2.611829 4.914661 6.220567 3.720826 1.101070 5.151242 7.200834 1.802837 1.803028 0.000000 6.797163 5.957611 5.615392 3.264652 4.933654 2.507193 1.015845 4.676538 4.411871 3.854906 6.015652 2.067681 5.986482 6.815639 7.028625 6.352726 6.901170 5.245045 0.000000 6.103492 6.045702 4.736183 2.507587 5.687444 3.267356 1.014971 4.649396 3.862076 4.359217 6.494775 2.078250 4.755399 6.720500 7.574738 5.193007 5.576840 3.840139 1.774723 0.000000 0.994618 3.366450 1.959049 4.225132 5.497695 5.707717 6.538428 3.429529 3.032140 4.850493 4.731713 5.362218 2.836306 2.756732 5.314974 3.257073 2.808020 3.765255 7.402069 6.647878 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9825916 0.8622544 0.4637513</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="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="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= 4198 LenP2D= 14732.</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= 1.40D-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">-636.100489274955</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.048429334431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052059940525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.247309985764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198880651334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.259770590646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012460604882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.310622284034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050851693387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313359641190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002737357156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313750479432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000390838243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313793953321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043473889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313800218375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006265054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313744502390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055715984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313744570531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313744651802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313744697092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313744706365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313744706754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313744706780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.313744706801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-636.313744707</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">6.344800874224e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.088087583531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.016574773318e+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=59255902.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       85168 IEndB=       85168 NGot=  2818572288 MDV=  2760904575</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2760904575 LenY=  2760882818</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">2.46871415e+00 -7.76553875e-01 6.69813929e-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 7 7 7 7 7 7 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">-0.007686677 -0.034333105 -0.010679404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016153070 -0.035671158 0.001005050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011586994 0.052982184 -0.007572024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030545724 -0.001301579 -0.000098434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037022335 0.002428576 -0.000027544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010438649 0.004369357 0.000119776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008057194 -0.021695723 0.000186487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011775915 -0.014335043 0.000427752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027052004 -0.000930330 -0.001328114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021244243 0.031719631 0.000158387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097950 -0.025416275 0.000071485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020896710 0.046130994 -0.000313485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006213825 0.013876477 -0.001377482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006098871 -0.002273227 -0.002910702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003081529 -0.004555354 -0.000084371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173173 -0.007403311 -0.001433155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000245344 0.007288398 0.004754485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028424 0.005831435 -0.003405789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004818323 -0.001138395 -0.000065123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003950385 0.001764684 -0.000111937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006925828 -0.017338235 0.022684142</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052982184</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015939340</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337423687346</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337473065426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049378080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337470169450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002895976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337473937893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003768443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337473959563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337473993047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337473995306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337473995425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337473995422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337473995435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-636.337473995</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.335998254535e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.066164849295e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.006349041463e+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=59255902.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       85168 IEndB=       85168 NGot=  2818572288 MDV=  2760904575</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2760904575 LenY=  2760882818</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"/>
                  </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">-18.829368 -14.083862 -14.058501 -14.002679 -13.994223 -13.987721 -13.980441 -9.996066 -9.994455 -9.966831 -9.955791 -9.946123 -9.934738 -1.008565 -0.944031 -0.907558 -0.847974 -0.818748 -0.796972 -0.779793 -0.699893 -0.648855 -0.591016 -0.582354 -0.557752 -0.537697 -0.500295 -0.480390 -0.468922 -0.437508 -0.434700 -0.424960 -0.414190 -0.399734 -0.383107 -0.379645 -0.365265 -0.358357 -0.309134 -0.285433 -0.269232 -0.256138 -0.233933 -0.218705 -0.208153 -0.194604 -0.176237 -0.062544 -0.025572 -0.009233 0.006110 0.033319 0.067163 0.081566 0.086209 0.105513 0.110185 0.120353 0.125944 0.143906 0.155022 0.167290 0.170633 0.192965 0.196886 0.210609 0.229258 0.229483 0.245552 0.254820 0.262324 0.277355 0.291579 0.299265 0.304451 0.324651 0.327377 0.344201 0.348709 0.373938 0.376321 0.390258 0.395976 0.406767 0.430276 0.441231 0.451657 0.466245 0.485698 0.497573 0.511959 0.525362 0.548273 0.566756 0.573569 0.584224 0.596912 0.626603 0.628005 0.652150 0.658189 0.681335 0.705341 0.731296 0.746438 0.755380 0.779043 0.797269 0.809915 0.828494 0.856059 0.861487 0.887442 0.898369 0.919800 0.940232 0.956952 0.980429 1.028508 1.048297 1.088269 1.126623 1.135062 1.148888 1.165995 1.198708 1.314240 1.392706 1.399711 1.427725 1.517297 1.546422 1.613325 22.343213 22.443437 22.494105 22.546812 22.588987 22.696096 31.457451 31.470271 31.477209 31.528443 31.560264 31.580722 41.421467</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.118989 22.048176 22.044586 22.046133 22.045909 22.046906 22.045909 15.958820 15.955782 15.955358 15.953952 15.952878 15.956641 2.420524 1.799606 1.873903 2.084609 2.025109 2.052567 2.185501 1.815366 1.656799 1.809360 1.732472 1.730187 1.497873 1.714836 1.708414 1.642750 1.515198 1.573668 1.715440 1.501997 1.311871 1.660174 1.526472 1.436138 1.295402 1.445264 2.324378 1.538717 1.958332 1.570015 1.967206 1.918151 1.889104 1.772468 1.896467 2.553162 2.060016 2.001122 1.768157 1.432549 1.414078 1.610321 2.034863 1.759785 1.310428 1.432986 1.689675 1.630862 1.377761 1.297752 1.856462 1.669498 1.314411 1.668862 1.194474 2.281608 1.843158 1.458505 1.755824 1.430897 1.516812 1.396321 1.967082 1.890792 1.749370 1.717632 2.645363 2.471451 2.023665 1.686730 2.782023 2.172872 2.097523 2.055379 2.433446 2.743603 2.587838 2.488429 2.005673 2.154561 3.422448 2.262048 2.444278 2.601322 2.331425 2.365343 2.235088 2.170828 2.331155 2.250641 2.293243 2.178454 2.451783 2.596856 2.744446 2.702356 2.655463 2.648422 2.921147 2.461044 2.721781 2.860448 3.029332 2.842410 2.544144 2.629592 2.762249 2.671184 2.604241 2.644831 2.734574 2.759196 2.583069 3.710746 3.809038 3.944901 3.988870 4.297513 4.374615 4.610367 57.406013 57.403296 57.397169 57.393594 57.404262 57.392134 80.069460 80.072770 80.071102 80.070176 80.071937 80.068210 105.850540</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.335998254535D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1689.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 16:09:26 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 N N N N N N C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.387112 -0.362778 -0.119044 -0.075517 -0.011724 0.007923 -0.609521 0.067572 0.230851 -0.083354 -0.267137 -0.072119 -0.641009 0.320530 0.261797 0.236101 0.245571 0.262645 0.323794 0.311540 0.360989</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">-13.98772 -13.98044 -9.99607 -9.99446 -9.96683 -9.95579 -9.94612 -9.93474 -1.00856 -0.94403 -0.90756 -0.84797 -0.81875 -0.79697 -0.77979 -0.69989 -0.64886 -0.59102 -0.58235 -0.55775 -0.53770 -0.50030 -0.48039 -0.46892 -0.43751 -0.43470 -0.42496 -0.41419 -0.39973 -0.38311 -0.37965 -0.36526 -0.35836 -0.30913 -0.28543 -0.26923 -0.25614 -0.23393 -0.21870 -0.20815 -0.19460 -0.17624</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.06254 -0.02557 -0.00923 0.00611 0.03332 0.06716 0.08157 0.08621 0.10551 0.11018 0.12035 0.12594 0.14391 0.15502 0.16729 0.17063 0.19296 0.19689 0.21061 0.22926 0.22948 0.24555 0.25482 0.26232 0.27735 0.29158 0.29927 0.30445 0.32465 0.32738 0.34420 0.34871 0.37394 0.37632 0.39026 0.39598 0.40677 0.43028 0.44123 0.45166 0.46624 0.48570 0.49757 0.51196 0.52536 0.54827 0.56676 0.57357 0.58422 0.59691 0.62660 0.62801 0.65215 0.65819 0.68134 0.70534 0.73130 0.74644 0.75538 0.77904 0.79727 0.80992 0.82849 0.85606 0.86149 0.88744 0.89837 0.91980 0.94023 0.95695 0.98043 1.02851 1.04830 1.08827 1.12662 1.13506 1.14889 1.16600 1.19871 1.31424 1.39271 1.39971 1.42773 1.51730 1.54642 1.61332 22.34321 22.44344 22.49410 22.54681 22.58899 22.69610 31.45745 31.47027 31.47721 31.52844 31.56026 31.58072 41.42147</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"
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                           <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">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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">1.13252 0.85927 0.96117 0.94272 1.31881 0.90631 1.15205 0.49832 0.26844 0.39364 1.15917 0.83108 0.83403 0.71820 1.00369 0.97852 1.13335 0.12018 0.14493 0.44945 1.15953 0.83064 0.85082 0.77587 0.95575 0.75079 1.23677 0.08864 0.04893 0.42515 1.15961 0.83050 0.87191 0.72763 1.02188 1.00389 0.94105 0.14872 0.11161 0.32230 1.15986 0.83022 0.89512 0.76580 1.12257 0.89099 0.88128 0.28795 -0.08017 0.29752 1.15969 0.83039 0.88383 0.72714 1.08892 0.93625 0.92099 0.21199 -0.04743 0.29812 1.15905 0.83138 0.82075 0.72379 1.00212 0.94988 1.20556 0.17930 0.18466 0.53916 1.17416 0.81413 0.74698 0.31813 0.93511 0.81095 0.90047 0.00217 -0.03044 0.23679 1.17436 0.81408 0.77412 0.24048 0.85481 0.90113 0.81065 -0.03502 0.02918 0.18531 1.17435 0.81407 0.77174 0.37043 0.87315 0.89064 0.81348 0.20583 -0.05993 0.22306 1.17442 0.81419 0.77940 0.43127 0.80055 0.96170 0.80311 0.10852 0.14208 0.21685 1.17443 0.81436 0.78057 0.24263 0.86777 0.86465 0.79825 0.28709 0.01662 0.19744 1.17426 0.81433 0.73803 0.69664 0.84371 0.91532 0.93073 0.13127 0.17415 0.19652 0.48272 0.19051 0.51197 0.22742 0.50779 0.25576 0.51303 0.26482 0.50082 0.21946 0.48859 0.18019 0.49090 0.18899 0.48205 0.14527</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 N N N N N N C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.433238 -0.372613 -0.122880 -0.139085 -0.051136 -0.009905 -0.595647 0.091548 0.250907 -0.076816 -0.232074 -0.043827 -0.614955 0.326773 0.260603 0.236449 0.222155 0.279722 0.331222 0.320111 0.372688</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">2.39092798e+00 -5.62696358e-01 4.62010330e-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">6.0771 -1.4302 1.1743</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3526</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.4696 -51.8588 -76.6919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2629 2.5795 -4.4088</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.4628 17.1479 -7.6852 -4.2629 2.5795 -4.4088</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.3109 6.2411 -8.5731 -17.0792 2.4224 12.5117 3.6099 -8.5115 0.7922 -9.4531</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1539.7317 -910.8220 -103.0139 -63.8286 -20.4007 -58.4549 -6.7431 -55.5931 14.6506 -414.2941 -262.9562 -253.7556 -30.5828 11.6289 -20.9953</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">-636.337474</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.908E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.124E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.0353395,12.7490675,-5.713728,-3.1693668,1.9177791,-3.2778559</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H8N6O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.390928 -0.5626964 0.4620103</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="2.44505706"
                        y3="-1.61447415"
                        z3="0.29041909">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002319 -0.000375898 -0.000119220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000072071 -0.000106109 -0.000005961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000205398 0.000115738 0.000061897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000102529 -0.000028940 0.000119247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000030578 -0.000095876 -0.000240327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002337 -0.000059145 0.000111538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000016346 0.000010626 0.000092658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000078657 0.000152563 0.000065986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000278591 0.000097490 -0.000052218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000123240 0.000068665 0.000197782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010910 0.000030244 0.000113547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014480 -0.000003726 -0.000364826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000092398 0.000191118 -0.000137195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000055836 0.000036478 -0.000053996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015034 0.000001888 0.000034077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000038821 0.000087607 0.000077378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000032544 -0.000076589 0.000056818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008753 -0.000014624 -0.000071875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004006 0.000011884 0.000000781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006721 -0.000006081 0.000005180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001740 -0.000037312 0.000108728</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.32176849"
                        y3="-2.1318625"
                        z3="0.08325561"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.2141979"
                        y3="-0.16760696"
                        z3="0.51091139"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.61116033"
                        y3="1.51939384"
                        z3="0.11642146"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.43400014"
                        y3="-1.28844792"
                        z3="-0.18541349"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.80752912"
                        y3="1.10786753"
                        z3="-0.15129485"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.91550768"
                        y3="3.27393014"
                        z3="-0.14196927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.18478048"
                        y3="-0.73742795"
                        z3="0.09479874"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.87822056"
                        y3="0.19059385"
                        z3="0.21592473"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.51683709"
                        y3="-0.22297075"
                        z3="-0.08196076"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.67631836"
                        y3="-2.39842986"
                        z3="-0.08913943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.70606695"
                        y3="1.91280298"
                        z3="-0.05482844"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.32703091"
                        y3="0.6416999"
                        z3="-0.01878779"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.4600818"
                        y3="-2.78317755"
                        z3="0.12340607"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.06659528"
                        y3="-3.41300668"
                        z3="-0.14039103"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.54747462"
                        y3="0.3826572"
                        z3="-1.07272912"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.22820269"
                        y3="0.48981525"
                        z3="0.59808243"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.00706666"
                        y3="1.69357515"
                        z3="0.04067728"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.86469428"
                        y3="3.61147449"
                        z3="-0.27254557"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.12792624"
                        y3="3.90900939"
                        z3="-0.06100286"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.86483158"
                        y3="-1.90341538"
                        z3="1.14456581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10379999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8N6O/c1-12(13)5-3-4(9-2-8-3)10-6(7)11-5/h2,8,13H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,8,10,9,12,7,2,5,6,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:21ONNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;s1;;;;;s2;s3s4s8;s5s6s8;s2s5;s4s6s7;s3;s2;s11;s13;s13;s13;s7;s7;s1;/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-KIMIK2153</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151609</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H8N6O)]</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="2.44506"
                        y3="-1.61447"
                        z3="0.29042"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.32177"
                        y3="-2.13186"
                        z3="0.08326"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.2142"
                        y3="-0.16761"
                        z3="0.51091"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.61116"
                        y3="1.51939"
                        z3="0.11642"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.4340"
                        y3="-1.28845"
                        z3="-0.18541"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.80753"
                        y3="1.10787"
                        z3="-0.1513"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.91551"
                        y3="3.27393"
                        z3="-0.14197"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.18478"
                        y3="-0.73743"
                        z3="0.0948"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.87822"
                        y3="0.19059"
                        z3="0.21593"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.51684"
                        y3="-0.22297"
                        z3="-0.08196"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.67632"
                        y3="-2.39843"
                        z3="-0.08914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.70607"
                        y3="1.9128"
                        z3="-0.05483"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.32703"
                        y3="0.6417"
                        z3="-0.01879"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.46008"
                        y3="-2.78318"
                        z3="0.12341"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.06659"
                        y3="-3.41301"
                        z3="-0.14039"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.54748"
                        y3="0.38266"
                        z3="-1.07273"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.2282"
                        y3="0.48982"
                        z3="0.59808"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.00707"
                        y3="1.69358"
                        z3="0.04068"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.86469"
                        y3="3.61147"
                        z3="-0.27255"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.12793"
                        y3="3.90901"
                        z3="-0.0610"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.86483"
                        y3="-1.90342"
                        z3="1.14457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 8 N 6 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10379999999998</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/C6H8N6O/c1-12(13)5-3-4(9-2-8-3)10-6(7)11-5/h2,8,13H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,8,10,9,12,7,2,5,6,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:21ONNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;s1;;;;;s2;s3s4s8;s5s6s8;s2s5;s4s6s7;s3;s2;s11;s13;s13;s13;s7;s7;s1;/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-28617.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=000151609-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000151609</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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 2 2 2 2 2 2 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">0.000352 0.000119 0.021489 0.005435</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.793093e-06</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">789.8784996554</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="2.445057"
                                 y3="-1.614474"
                                 z3="0.290419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.321768"
                                 y3="-2.131863"
                                 z3="0.083256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.214198"
                                 y3="-0.167607"
                                 z3="0.510911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.61116"
                                 y3="1.519394"
                                 z3="0.116421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.4340"
                                 y3="-1.288448"
                                 z3="-0.185413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.807529"
                                 y3="1.107868"
                                 z3="-0.151295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.915508"
                                 y3="3.27393"
                                 z3="-0.141969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.18478"
                                 y3="-0.737428"
                                 z3="0.094799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.878221"
                                 y3="0.190594"
                                 z3="0.215925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.516837"
                                 y3="-0.222971"
                                 z3="-0.081961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.676318"
                                 y3="-2.39843"
                                 z3="-0.089139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.706067"
                                 y3="1.912803"
                                 z3="-0.054828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.327031"
                                 y3="0.6417"
                                 z3="-0.018788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.460082"
                                 y3="-2.783178"
                                 z3="0.123406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.066595"
                                 y3="-3.413007"
                                 z3="-0.140391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.547475"
                                 y3="0.382657"
                                 z3="-1.072729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.228203"
                                 y3="0.489815"
                                 z3="0.598082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.007067"
                                 y3="1.693575"
                                 z3="0.040677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.864694"
                                 y3="3.611474"
                                 z3="-0.272546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.127926"
                                 y3="3.909009"
                                 z3="-0.061003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.864832"
                                 y3="-1.903415"
                                 z3="1.144566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10379999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N6O/c1-12(13)5-3-4(9-2-8-3)10-6(7)11-5/h2,8,13H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,8,10,9,12,7,2,5,6,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:21ONNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;s1;;;;;s2;s3s4s8;s5s6s8;s2s5;s4s6s7;s3;s2;s11;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.822398 0.000000 1.481667 3.236095 0.000000 3.635187 3.768704 2.360366 0.000000 4.913034 2.290209 4.831863 4.153081 0.000000 5.068604 3.571884 4.270789 2.468012 2.477087 0.000000 5.947844 5.442963 4.697392 2.340059 4.808638 2.342565 0.000000 2.779122 1.401195 2.500588 2.393164 2.332624 2.469614 4.084240 0.000000 2.391400 2.617514 1.414270 1.359019 3.649582 2.861729 3.585040 1.416287 0.000000 4.215632 2.258175 3.778252 2.757456 1.409657 1.363980 3.548734 1.438849 2.448688 0.000000 4.212408 1.391253 4.524682 4.541383 1.347372 3.509303 5.723399 2.239966 3.649901 2.181309 0.000000 4.742411 4.065228 3.629892 1.385346 3.640167 1.367642 1.379901 2.705153 2.355691 2.284648 4.419196 0.000000 2.442091 4.584408 1.474434 2.857374 6.078052 5.157381 4.994291 3.774614 2.501051 4.920844 5.854984 4.228816 0.000000 2.309521 1.018387 3.173058 4.305229 3.271895 4.511957 6.217011 2.145171 3.004450 3.241149 2.181149 4.841891 4.468714 0.000000 4.875994 2.176182 5.411285 5.618265 2.156563 4.528305 6.785288 3.279522 4.667424 3.237588 1.088260 5.497509 6.748825 2.617321 0.000000 2.657448 4.757116 2.142040 3.365738 6.273593 5.481883 5.398517 4.067854 2.970258 5.195735 5.999159 4.633583 1.107470 4.580966 6.840621 0.000000 2.775301 5.276408 2.120382 3.791442 6.939815 6.113396 5.895484 4.608019 3.384960 5.828894 6.608903 5.176698 1.102592 5.013635 7.443241 1.807341 0.000000 3.364731 5.071186 2.076959 2.403424 6.208767 4.853889 4.232904 4.012554 2.611829 4.914661 6.220567 3.720826 1.101070 5.151242 7.200834 1.802837 1.803028 0.000000 6.797162 5.957612 5.615391 3.264651 4.933654 2.507192 1.015845 4.676537 4.411871 3.854905 6.015652 2.067680 5.986481 6.815639 7.028624 6.352726 6.901170 5.245045 0.000000 6.103491 6.045703 4.736183 2.507586 5.687444 3.267355 1.014971 4.649396 3.862076 4.359217 6.494775 2.078250 4.755399 6.720500 7.574738 5.193007 5.576840 3.840139 1.774723 0.000000 0.994618 3.366450 1.959049 4.225132 5.497695 5.707717 6.538428 3.429529 3.032140 4.850493 4.731713 5.362218 2.836306 2.756732 5.314975 3.257073 2.808020 3.765254 7.402069 6.647877 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H8N6O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.446782"
                                 y3="-1.454042"
                                 z3="0.002233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.281504"
                                 y3="-2.176784"
                                 z3="0.00731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.127683"
                                 y3="-0.036315"
                                 z3="-0.286839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.376638"
                                 y3="1.532966"
                                 z3="-0.080628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.465535"
                                 y3="-1.491123"
                                 z3="0.077555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.018482"
                                 y3="0.944315"
                                 z3="0.008662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.292399"
                                 y3="3.171464"
                                 z3="-0.006327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.248205"
                                 y3="-0.776873"
                                 z3="-0.042559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.749108"
                                 y3="0.226354"
                                 z3="-0.111639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.624843"
                                 y3="-0.361628"
                                 z3="0.009655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.622006"
                                 y3="-2.541769"
                                 z3="0.08097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.9758"
                                 y3="1.828556"
                                 z3="-0.028453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.130114"
                                 y3="0.871436"
                                 z3="0.300593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.547313"
                                 y3="-2.766823"
                                 z3="0.052358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.938562"
                                 y3="-3.581468"
                                 z3="0.136884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.282264"
                                 y3="0.66102"
                                 z3="1.377192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.087528"
                                 y3="0.771489"
                                 z3="-0.237066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.738683"
                                 y3="1.893349"
                                 z3="0.178816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.271568"
                                 y3="3.438546"
                                 z3="0.03651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.550296"
                                 y3="3.862697"
                                 z3="-0.046912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.955366"
                                 y3="-1.734592"
                                 z3="-0.805169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10379999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N6O/c1-12(13)5-3-4(9-2-8-3)10-6(7)11-5/h2,8,13H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,8,10,9,12,7,2,5,6,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:21ONNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;s1;;;;;s2;s3s4s8;s5s6s8;s2s5;s4s6s7;s3;s2;s11;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9825915 0.8622544 0.4637512</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= 4198 LenP2D= 14732.</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= 1.40D-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">-636.146543733196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.102703889189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043839844007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.275833770036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173129880847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.286870776465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011037006429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.334197002080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047326225615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337175257943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002978255863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337549908457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000374650514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337593500255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043591798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337602442357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008942102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337505704981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096737377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337505707241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337505888097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337505945958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337505960059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337505960720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337505960870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337505960872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-636.337505960868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-636.337505961</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">6.335996352094e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.066164326856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.006348686031e+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=59256142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       85408 IEndB=       85408 NGot=  2818572288 MDV=  2760904335</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2760904335 LenY=  2760882578</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= 2818571928 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= 3.70D+02 1.42D+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= 1.88D+02 2.10D+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= 1.14D+00 1.01D-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= 9.65D-04 3.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.75D-07 3.82D-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= 1.43D-11 3.83D-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= 2.07D-15 5.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 314 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 114.63 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">139.279 -0.847 152.063 3.428 0.313 52.553</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">291.983 5.386 309.741 13.195 -1.038 81.325</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">PT643.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 16:10:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.82936 -14.08386 -14.05850 -14.00268 -13.99424 -13.98773 -13.98045 -9.99608 -9.99447 -9.96683 -9.95580 -9.94613 -9.93474 -1.00856 -0.94404 -0.90756 -0.84798 -0.81875 -0.79698 -0.77980 -0.69989 -0.64886 -0.59102 -0.58236 -0.55775 -0.53770 -0.50030 -0.48039 -0.46892 -0.43751 -0.43470 -0.42496 -0.41419 -0.39974 -0.38311 -0.37965 -0.36527 -0.35836 -0.30914 -0.28543 -0.26924 -0.25615 -0.23394 -0.21871 -0.20816 -0.19461 -0.17624</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.06255 -0.02557 -0.00924 0.00611 0.03332 0.06716 0.08156 0.08621 0.10550 0.11018 0.12035 0.12595 0.14388 0.15502 0.16727 0.17062 0.19295 0.19687 0.21059 0.22920 0.22945 0.24553 0.25480 0.26222 0.27735 0.29153 0.29923 0.30447 0.32461 0.32736 0.34418 0.34870 0.37394 0.37628 0.39021 0.39594 0.40675 0.43027 0.44121 0.45164 0.46624 0.48570 0.49757 0.51194 0.52536 0.54828 0.56675 0.57356 0.58422 0.59690 0.62662 0.62800 0.65215 0.65819 0.68134 0.70532 0.73128 0.74640 0.75541 0.77906 0.79727 0.80988 0.82850 0.85606 0.86149 0.88740 0.89836 0.91980 0.94023 0.95693 0.98045 1.02850 1.04825 1.08826 1.12658 1.13504 1.14887 1.16597 1.19870 1.31421 1.39264 1.39970 1.42764 1.51721 1.54642 1.61332 22.34320 22.44343 22.49410 22.54681 22.58898 22.69609 31.45745 31.47027 31.47721 31.52844 31.56025 31.58072 41.42148</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 N N N N N N C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.433264 -0.372593 -0.122795 -0.139004 -0.051134 -0.009734 -0.595635 0.091735 0.250814 -0.076998 -0.232050 -0.044084 -0.615025 0.326753 0.260599 0.236459 0.222164 0.279751 0.331231 0.320121 0.372690</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 N N N N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.060573 -0.045840 -0.122795 -0.139004 -0.051134 -0.009734 0.055717 0.091735 0.250814 -0.076998 0.028549 -0.044084 0.123349</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">-2.45583631e+00 -3.90120432e-01 -2.50523841e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.39278852e+02 -8.46524402e-01 1.52062629e+02 3.42754396e+00 3.12966856e-01 5.25533974e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.0846 -0.0007 -0.0006 0.0004 6.5626 9.7286 64.4096 113.5774 142.2400</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">64.3855 113.5768 142.2393 178.4525 190.4536 214.2121 275.1833 308.6266 351.3831 355.6523 370.8584 386.4786 411.0703 486.8295 512.8372 516.7506 563.8357 590.4135 640.9323 656.0062 684.9553 716.2758 777.5388 783.0785 822.2046 831.2946 909.2165 970.1056 993.4930 1064.9090 1071.9835 1101.6651 1120.1136 1151.4677 1225.8336 1269.6007 1307.8847 1315.3734 1341.0345 1358.3701 1381.0693 1411.0891 1431.8177 1462.6483 1476.2656 1485.9975 1533.3318 1596.8226 1617.6958 2975.4621 3075.8285 3122.4341 3232.1068 3518.7923 3569.0141 3599.2267 3729.6733</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">3.6760 4.1552 3.1317 1.5051 3.4376 6.2049 4.0369 3.6080 7.2950 4.3254 4.7977 1.1572 1.1875 5.7626 1.0628 6.2587 6.3315 4.0791 3.9474 5.6053 1.3336 10.5647 9.2105 8.2721 5.2953 1.5201 7.5688 4.1172 3.5388 2.1668 2.0150 2.3777 1.5644 2.0814 1.9364 2.3452 7.3059 1.7984 5.3728 2.8214 2.5292 1.5004 3.5405 1.0520 1.5486 1.8497 7.6160 1.7368 4.8910 1.0373 1.0978 1.0998 1.0984 1.0680 1.0439 1.0819 1.1059</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0090 0.0316 0.0373 0.0282 0.0735 0.1678 0.1801 0.2025 0.5307 0.3224 0.3888 0.1018 0.1182 0.8047 0.1647 0.9847 1.1859 0.8378 0.9554 1.4212 0.3686 3.1935 3.2808 2.9887 2.1091 0.6189 3.6865 2.2829 2.0579 1.4477 1.3643 1.7003 1.1565 1.6260 1.7144 2.2272 7.3632 1.8333 5.6929 3.0673 2.8422 1.7602 4.2765 1.3260 1.9885 2.4065 10.5500 2.6093 7.5412 5.4106 6.1191 6.3178 6.7608 7.7913 7.8348 8.2576 9.0641</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.6201 2.1212 16.0918 0.8422 4.0807 3.5744 3.0680 29.5927 3.0754 0.5201 8.1969 151.3446 307.5934 1.6974 12.1396 1.1996 5.1134 53.0487 32.3641 2.0035 78.9687 11.0011 5.8831 1.9120 22.6485 23.6064 1.9977 9.5537 14.1263 5.0659 38.2813 70.0154 1.4240 24.7307 46.2512 8.2643 108.8877 30.1377 45.6404 148.8266 35.0359 7.2216 5.2088 33.1566 57.3168 67.4234 514.9855 232.1506 348.8205 69.0130 31.0757 3.8530 2.4565 28.4052 110.3958 62.8433 44.2317</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.35" size="3">-0.000023282 -0.000002520 0.000032232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000056433 0.000094694 0.000079257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000034196 -0.000091685 0.000045739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000013168 -0.000005309 -0.000058799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001474 0.000030019 -0.000003468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004113 -0.000012207 0.000006663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000057661 -0.000039212 0.000115596</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.321768"
                        y3="-2.131863"
                        z3="0.083256"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.214198"
                        y3="-0.167607"
                        z3="0.510911"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.61116"
                        y3="1.519394"
                        z3="0.116421"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.4340"
                        y3="-1.288448"
                        z3="-0.185413"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.807529"
                        y3="1.107868"
                        z3="-0.151295"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.915508"
                        y3="3.27393"
                        z3="-0.141969"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.18478"
                        y3="-0.737428"
                        z3="0.094799"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.878221"
                        y3="0.190594"
                        z3="0.215925"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.516837"
                        y3="-0.222971"
                        z3="-0.081961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.676318"
                        y3="-2.39843"
                        z3="-0.089139"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.706067"
                        y3="1.912803"
                        z3="-0.054828"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.327031"
                        y3="0.6417"
                        z3="-0.018788"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.460082"
                        y3="-2.783178"
                        z3="0.123406"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.066595"
                        y3="-3.413007"
                        z3="-0.140391"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.547475"
                        y3="0.382657"
                        z3="-1.072729"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.228203"
                        y3="0.489815"
                        z3="0.598082"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.007067"
                        y3="1.693575"
                        z3="0.040677"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.864694"
                        y3="3.611474"
                        z3="-0.272546"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.127926"
                        y3="3.909009"
                        z3="-0.061003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.864832"
                        y3="-1.903415"
                        z3="1.144566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10379999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8N6O/c1-12(13)5-3-4(9-2-8-3)10-6(7)11-5/h2,8,13H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,8,10,9,12,7,2,5,6,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:21ONNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;s1;;;;;s2;s3s4s8;s5s6s8;s2s5;s4s6s7;s3;s2;s11;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
