<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266441</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.65229"
                        y3="2.60917"
                        z3="0.18527"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.34201"
                        y3="-1.63784"
                        z3="-0.18445"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.1634"
                        y3="0.86233"
                        z3="0.12928"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.53114"
                        y3="0.47078"
                        z3="0.0004"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.46058"
                        y3="-0.11243"
                        z3="-0.05759"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.73585"
                        y3="-0.48688"
                        z3="0.09118"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.08785"
                        y3="-0.51508"
                        z3="0.03672"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.95505"
                        y3="-1.39019"
                        z3="-0.06937"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.48892"
                        y3="1.40799"
                        z3="0.1092"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.33918"
                        y3="-0.9641"
                        z3="-0.09482"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.48439"
                        y3="-0.98506"
                        z3="0.0654"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.73136"
                        y3="0.49595"
                        z3="-0.40496"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.6158"
                        y3="1.53021"
                        z3="0.19844"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.80307"
                        y3="-2.46627"
                        z3="-0.14415"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.4941"
                        y3="0.83499"
                        z3="-0.01183"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.59445"
                        y3="-2.07032"
                        z3="0.1924"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.0231"
                        y3="-1.46947"
                        z3="0.01668"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.96368"
                        y3="0.36616"
                        z3="-1.47534"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.65776"
                        y3="0.38098"
                        z3="0.18535"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.37244"
                        y3="1.53368"
                        z3="-0.26262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C6H8N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.08979999999997</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/C6H8N4O2/c1-7-8-3-4-2-5(11)10-6(12)9-4/h2-3,7,9-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,7,10,9,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s3;s7;s1s3s4;s2s4s8;s5s7;s6;s3;s8;s4;s11;s6;s12;s12;s12;/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-31633.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=000266441.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266441</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 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="20">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 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="20">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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">9 10 7 9 13 9 10 15 6 11 12 17 8 11 10 14 16 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.2146 1.2114 1.4032 1.4336 1.0286 1.4059 1.4508 1.0296 1.3374 1.3151 1.4843 1.0264 1.3655 1.4738 1.4485 1.0893 1.0982 1.103 1.1045 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">7 7 9 9 9 10 6 5 5 12 3 3 8 7 7 10 1 1 3 2 2 4 5 5 7 6 6 6 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">9 13 13 10 15 15 11 12 17 17 8 11 11 10 14 14 3 4 4 4 8 8 7 16 16 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">122.5659 120.4092 117.016 124.4947 117.2873 118.218 120.7717 114.6431 121.7891 114.9556 119.8311 118.7783 121.3895 122.865 122.1296 115.0052 119.9934 124.361 115.6455 116.447 128.9567 114.5963 119.3383 126.3091 114.3526 112.8139 108.359 111.1123 109.2541 107.6575 107.5021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">9 9 13 13 7 7 13 13 10 10 15 15 9 9 15 15 11 11 6 6 5 5 5 17 17 17 3 3 11 11 3 3 8 8 7 7 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 6 6 11 11 12 12 12 12 12 12 8 8 8 8 11 11 11 11 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">8 11 8 11 1 4 1 4 1 3 1 3 2 8 2 8 12 17 7 16 18 19 20 18 19 20 10 14 10 14 5 16 5 16 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-0.4037 179.9813 -179.2821 1.1029 -179.6078 0.4653 -0.6936 179.3795 179.7986 -0.278 -0.208 179.7154 -179.9325 0.0326 0.0742 -179.9607 165.2234 19.0806 173.596 -6.409 -87.5487 151.3518 33.4599 60.9634 -60.1361 -178.028 0.1276 179.9549 179.7323 -0.4404 -11.7212 168.2832 168.6701 -11.3255 -179.9877 0.0525 0.1737 -179.7862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">99</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3569 LenP2D= 12497.</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= 136 RedAO= T EigKep= 2.30D-03 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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 12 out of a maximum of 99</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="54">0.00047 0.00632 0.01193 0.01253 0.01322 0.01468 0.01487 0.01773 0.01929 0.02119 0.02138 0.02571 0.03222 0.04117 0.04667 0.07076 0.07473 0.14028 0.15655 0.15794 0.15972 0.16013 0.16043 0.16173 0.16248 0.21510 0.22495 0.22950 0.23484 0.23881 0.24775 0.25067 0.25892 0.27438 0.32851 0.32949 0.33299 0.33395 0.33951 0.34866 0.34966 0.36418 0.37735 0.39496 0.42634 0.42931 0.43261 0.43361 0.45265 0.51057 0.55930 0.66662 0.89376 0.99078</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11457409D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00049152 0.00000031</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000063 0.00000057</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="89">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="89">2.38168 2.39349 2.63904 2.65415 1.93625 2.65408 2.70873 1.93569 2.55149 2.50726 2.76593 1.94502 2.62136 2.75389 2.75503 2.06096 2.08322 2.09408 2.08457 2.08141 2.17139 2.05736 2.05443 2.22531 2.02473 2.03315 2.11070 2.07377 2.10789 2.08297 2.09660 2.03570 2.15089 2.10897 2.11950 2.05472 2.14615 2.16042 1.97662 2.09307 2.20263 1.98748 2.06416 2.16516 2.05385 1.96089 1.90924 1.89964 1.89972 1.89483 1.89859 -0.00080 3.13898 -3.14151 -0.00173 -3.14084 0.00063 -0.00013 3.14134 3.14134 -0.00013 -0.00061 3.14111 -3.14152 -0.00017 0.00043 -3.14141 3.02372 0.08917 3.11689 -0.02071 -1.46943 2.70196 0.62965 1.46813 -0.64367 -2.71598 0.00043 -3.14109 -3.13923 0.00244 -0.00083 3.13703 3.13889 -0.00644 3.14135 0.00003 -0.00031 3.14155</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="89">-0.00007 0.00005 0.00006 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00016 0.00001 -0.00001 -0.00005 -0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00009 -0.00007 0.00000 0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="89">0.00005 0.00014 0.00017 -0.00008 0.00000 -0.00001 -0.00022 -0.00002 0.00026 0.00009 -0.00007 -0.00009 -0.00001 -0.00004 -0.00013 -0.00004 -0.00004 -0.00004 0.00005 0.00003 -0.00011 -0.00007 0.00018 -0.00015 0.00014 0.00001 -0.00029 -0.00017 0.00003 0.00036 -0.00001 0.00001 -0.00001 -0.00006 -0.00014 0.00020 -0.00004 -0.00010 0.00014 -0.00009 -0.00011 0.00019 -0.00009 0.00006 0.00003 -0.00001 0.00018 -0.00002 -0.00003 -0.00003 -0.00010 0.00038 0.00045 -0.00033 -0.00026 -0.00049 -0.00041 0.00022 0.00030 0.00026 0.00018 0.00026 0.00018 0.00004 0.00007 0.00003 0.00007 0.00079 -0.00052 0.00031 0.00022 -0.00189 -0.00196 -0.00194 -0.00064 -0.00072 -0.00069 -0.00008 -0.00009 -0.00015 -0.00016 0.00007 0.00015 0.00014 0.00022 -0.00009 -0.00013 -0.00008 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="89">-0.00009 -0.00002 0.00001 0.00011 -0.00002 0.00003 0.00009 -0.00001 0.00014 -0.00002 0.00000 -0.00005 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00009 -0.00013 0.00002 -0.00005 0.00002 -0.00012 -0.00010 -0.00004 0.00018 -0.00005 0.00003 0.00002 0.00008 0.00001 -0.00009 -0.00001 0.00006 -0.00005 0.00006 -0.00002 -0.00004 0.00000 0.00009 -0.00010 0.00003 -0.00008 0.00009 -0.00001 0.00004 -0.00007 0.00037 -0.00001 0.00033 -0.00004 -0.00025 -0.00026 -0.00022 -0.00023 0.00006 0.00007 0.00003 0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00029 -0.00050 -0.00034 -0.00038 0.00064 0.00069 0.00077 0.00082 0.00087 0.00096 -0.00026 -0.00033 0.00014 0.00008 0.00001 0.00005 -0.00038 -0.00034 0.00012 0.00008 0.00018 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="89">-0.00004 0.00012 0.00018 0.00003 -0.00003 0.00002 -0.00013 -0.00003 0.00040 0.00007 -0.00006 -0.00014 -0.00003 0.00000 -0.00015 -0.00002 -0.00004 -0.00006 0.00004 0.00005 -0.00007 0.00002 0.00005 -0.00013 0.00009 0.00004 -0.00041 -0.00027 -0.00001 0.00054 -0.00006 0.00004 0.00002 0.00002 -0.00013 0.00011 -0.00005 -0.00004 0.00009 -0.00003 -0.00012 0.00015 -0.00009 0.00016 -0.00007 0.00002 0.00009 0.00007 -0.00004 0.00001 -0.00017 0.00075 0.00044 0.00001 -0.00030 -0.00074 -0.00067 0.00000 0.00007 0.00032 0.00025 0.00029 0.00022 0.00002 0.00009 0.00004 0.00011 0.00050 -0.00102 -0.00003 -0.00016 -0.00125 -0.00128 -0.00117 0.00018 0.00016 0.00026 -0.00034 -0.00041 -0.00001 -0.00008 0.00008 0.00020 -0.00024 -0.00012 0.00003 -0.00005 0.00010 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="89">2.38164 2.39362 2.63922 2.65418 1.93622 2.65410 2.70860 1.93566 2.55189 2.50733 2.76586 1.94488 2.62133 2.75389 2.75488 2.06094 2.08318 2.09403 2.08461 2.08145 2.17132 2.05738 2.05448 2.22518 2.02482 2.03318 2.11028 2.07350 2.10788 2.08352 2.09654 2.03574 2.15091 2.10899 2.11937 2.05482 2.14610 2.16038 1.97671 2.09304 2.20251 1.98763 2.06408 2.16532 2.05379 1.96091 1.90934 1.89971 1.89968 1.89485 1.89842 -0.00005 3.13942 -3.14150 -0.00203 -3.14158 -0.00004 -0.00013 3.14141 -3.14153 0.00011 -0.00032 3.14133 -3.14151 -0.00009 0.00047 -3.14130 3.02422 0.08815 3.11686 -0.02086 -1.47068 2.70068 0.62848 1.46831 -0.64352 -2.71572 0.00008 -3.14151 -3.13924 0.00235 -0.00075 3.13723 3.13865 -0.00656 3.14139 -0.00002 -0.00021 3.14157</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">0.000159 0.000027 0.001945 0.000492</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">-1.164752e-07</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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">9 10 7 9 13 9 10 15 6 11 12 17 8 11 10 14 16 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.2603 1.2666 1.3965 1.4045 1.0246 1.4045 1.4334 1.0243 1.3502 1.3268 1.4637 1.0293 1.3872 1.4573 1.4579 1.0906 1.1024 1.1081 1.1031 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-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 =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">7 7 9 9 9 10 6 5 5 12 3 3 8 7 7 10 1 1 3 2 2 4 5 5 7 6 6 6 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">9 13 13 10 15 15 11 12 17 17 8 11 11 10 14 14 3 4 4 4 8 8 7 16 16 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">124.4116 117.8783 117.7101 127.501 116.0083 116.4908 120.9339 118.8186 120.7734 119.3457 120.1262 116.6368 123.237 120.8352 121.4382 117.7266 122.9653 123.7829 113.2518 119.9241 126.2016 113.8743 118.2679 124.0546 117.6771 112.3506 109.3915 108.8412 108.8462 108.5659 108.7812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 9 13 13 7 7 13 13 10 10 15 15 9 9 15 15 11 11 6 6 5 5 5 17 17 17 3 3 11 11 3 3 8 8 7 7 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 6 6 11 11 12 12 12 12 12 12 8 8 8 8 11 11 11 11 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">8 11 8 11 1 4 1 4 1 3 1 3 2 8 2 8 12 17 7 16 18 19 20 18 19 20 10 14 10 14 5 16 5 16 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">-0.0459 179.8504 -179.9953 -0.099 -179.9571 0.036 -0.0076 179.9855 -180.0146 -0.0076 -0.0349 179.9721 -179.9959 -0.0099 0.0245 -179.9895 173.2462 5.1089 178.5849 -1.1863 -84.192 154.8108 36.0763 84.1175 -36.8797 -155.6142 0.0244 -179.9713 -179.8647 0.1396 -0.0476 179.7384 179.8451 -0.3689 179.9864 0.0014 -0.0177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.65229"
                                 y3="2.609168"
                                 z3="0.185266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.342006"
                                 y3="-1.637835"
                                 z3="-0.184445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.163403"
                                 y3="0.862332"
                                 z3="0.129283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.531137"
                                 y3="0.470778"
                                 z3="0.000395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.460578"
                                 y3="-0.112432"
                                 z3="-0.057585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.735852"
                                 y3="-0.486875"
                                 z3="0.091183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.087852"
                                 y3="-0.515084"
                                 z3="0.036724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.955049"
                                 y3="-1.390188"
                                 z3="-0.069366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.48892"
                                 y3="1.407988"
                                 z3="0.109199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.339182"
                                 y3="-0.964102"
                                 z3="-0.094823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.484392"
                                 y3="-0.985057"
                                 z3="0.065397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.731361"
                                 y3="0.49595"
                                 z3="-0.404963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.615798"
                                 y3="1.530208"
                                 z3="0.198439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.803071"
                                 y3="-2.466274"
                                 z3="-0.144147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.494102"
                                 y3="0.834993"
                                 z3="-0.011827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.594452"
                                 y3="-2.070319"
                                 z3="0.192395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.023097"
                                 y3="-1.46947"
                                 z3="0.01668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.963677"
                                 y3="0.366163"
                                 z3="-1.475335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.65776"
                                 y3="0.380978"
                                 z3="0.185347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.372441"
                                 y3="1.533678"
                                 z3="-0.262616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C6H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N4O2/c1-7-8-3-4-2-5(11)10-6(12)9-4/h2-3,7,9-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,7,10,9,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s3;s7;s1s3s4;s2s4s8;s5s7;s6;s3;s8;s4;s11;s6;s12;s12;s12;/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">1.8796291 0.4574046 0.3706291</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.09899 -0.01940 -0.01810 0.02578 0.05901 0.07383 0.08070 0.08582 0.08724 0.11366 0.11792 0.13381 0.14956 0.15689 0.16337 0.16948 0.17723 0.19475 0.20760 0.22176 0.23750 0.24673 0.26411 0.26844 0.28054 0.29532 0.29981 0.31270 0.32351 0.32892 0.33744 0.35890 0.37546 0.38193 0.39607 0.39760 0.43054 0.45101 0.46982 0.49511 0.51250 0.52037 0.52500 0.55205 0.56500 0.58213 0.58861 0.62137 0.64200 0.64834 0.68144 0.71398 0.72626 0.75311 0.76388 0.79195 0.79867 0.81727 0.82663 0.83996 0.87175 0.89195 0.93538 0.95317 0.96286 0.97495 1.00325 1.03404 1.04549 1.04792 1.08637 1.14322 1.18768 1.26542 1.31689 1.34044 1.41578 1.46574 1.63533 1.70132 22.28331 22.40114 22.49036 22.50665 22.58322 22.71000 31.35456 31.44838 31.47949 31.49341 41.53567 41.56497</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="136">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</array>
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                             dataType="xsd:double"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="136">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">1.13243 0.85927 0.97092 0.82707 1.29845 1.05890 1.06115 0.42483 0.20520 0.37878 1.13242 0.85925 0.97113 0.83053 1.14259 1.24587 1.02829 0.26644 0.37391 0.36523 1.15913 0.83115 0.82406 0.75039 0.97641 0.97550 1.16886 0.18289 0.11461 0.46278 1.15924 0.83106 0.83397 0.72625 0.97693 0.97263 1.15432 0.20149 0.07983 0.47665 1.15981 0.83026 0.89706 0.73133 0.87480 1.17249 0.85256 -0.07460 0.27004 0.27407 1.15923 0.83119 0.83853 0.71205 0.89470 0.97802 1.19534 0.07350 0.16249 0.44730 1.17444 0.81403 0.77591 0.28372 0.95263 0.83925 0.77024 -0.07740 -0.14879 0.18523 1.17420 0.81418 0.74126 0.53948 0.88862 0.94448 0.84958 0.00365 0.18742 0.28385 1.17443 0.81440 0.79256 0.12902 0.84965 0.88107 0.78905 0.21654 0.06857 0.15251 1.17451 0.81408 0.79678 0.18958 0.93371 0.82146 0.76068 0.10021 0.06420 0.15554 1.17425 0.81428 0.75635 0.47584 0.87070 0.91518 0.84957 0.05054 0.20572 0.24916 1.17428 0.81444 0.73782 0.68306 0.87112 0.87467 0.93480 0.14463 0.16785 0.18561 0.47717 0.16423 0.50919 0.24250 0.48018 0.16418 0.51249 0.26024 0.49774 0.21940 0.51232 0.25514 0.51062 0.25924 0.50515 0.23476</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.1156 -1.8800 -0.4278</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.3415</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.2695 -77.4812 -71.5777</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4052 -3.2016 -1.1570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.5066 -8.7051 -2.8016 -8.4052 -3.2016 -1.1570</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">111.6742 -31.4432 4.0134 43.4573 25.0209 -7.7788 -10.5543 3.8315 0.7742 3.3584</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2371.4502 -778.2568 -86.9077 -187.5919 -31.1904 14.6696 -22.8629 24.4795 -13.7461 -625.1023 -489.5915 -134.2243 -16.3833 12.8561 0.0790</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="-1.565971"
                                 y3="2.659938"
                                 z3="-0.037368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.436862"
                                 y3="-1.638662"
                                 z3="0.084111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.142976"
                                 y3="0.799144"
                                 z3="-0.035217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.467422"
                                 y3="0.488937"
                                 z3="0.023168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.411001"
                                 y3="-0.114584"
                                 z3="-0.083293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.713354"
                                 y3="-0.470795"
                                 z3="-0.080752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.067282"
                                 y3="-0.581314"
                                 z3="-0.015283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.013684"
                                 y3="-1.449696"
                                 z3="0.025377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.407701"
                                 y3="1.409739"
                                 z3="-0.017803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.379995"
                                 y3="-0.941585"
                                 z3="0.047381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.453021"
                                 y3="-1.031589"
                                 z3="-0.041672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.728497"
                                 y3="0.564985"
                                 z3="-0.278142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.680023"
                                 y3="1.408741"
                                 z3="-0.065323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.874196"
                                 y3="-2.531223"
                                 z3="0.042045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.410113"
                                 y3="0.88939"
                                 z3="0.037604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.638865"
                                 y3="-2.118028"
                                 z3="-0.022033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.988393"
                                 y3="-1.461628"
                                 z3="-0.125249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.906299"
                                 y3="0.781899"
                                 z3="-1.3502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.677144"
                                 y3="0.240458"
                                 z3="0.181859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.393142"
                                 y3="1.490472"
                                 z3="0.215991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N4O2/c1-7-8-3-4-2-5(11)10-6(12)9-4/h2-3,7,9-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,7,10,9,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s3;s7;s1s3s4;s2s4s8;s5s7;s6;s3;s8;s4;s11;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 4.689664 0.000000 2.342536 4.099612 0.000000 2.351494 2.338847 2.345781 0.000000 4.849370 6.045522 2.712933 4.916765 0.000000 6.137968 7.246839 4.060308 6.255708 1.350191 0.000000 3.629562 3.661542 1.396520 2.751661 2.390707 3.648334 0.000000 4.147054 2.431244 2.412278 2.423151 3.677337 4.828499 1.387166 0.000000 1.260330 3.663417 1.404513 1.404480 4.112217 5.455783 2.477876 2.886777 0.000000 3.693344 1.266583 2.835704 1.433396 4.863605 6.112853 2.474447 1.457898 2.545256 0.000000 4.768826 4.929028 2.428751 4.205482 1.326784 2.329189 1.457298 2.502788 3.760901 3.835107 0.000000 6.638308 8.465244 4.883143 7.202626 2.422925 1.463665 4.807288 6.092923 6.199540 7.273677 3.651534 0.000000 2.571141 5.124231 1.024619 3.280287 2.305889 3.568472 2.082853 3.323784 2.088265 3.860110 2.559941 4.140936 0.000000 5.237654 2.713981 3.410571 3.414688 4.080242 5.030513 2.166060 1.090612 3.977360 2.189614 2.769811 6.409305 4.236797 0.000000 2.557601 2.528620 3.269195 1.024323 5.908295 7.253130 3.775983 3.348783 2.069659 2.100882 5.229390 8.151190 4.124262 4.258109 0.000000 5.753275 5.099418 3.418336 4.864144 2.147961 2.649590 2.198046 2.735860 4.661192 4.188087 1.102394 4.099996 3.655044 2.547609 5.877099 0.000000 6.917080 7.430315 4.710351 6.745687 2.074718 1.029261 4.020219 5.004359 6.113438 6.391918 2.572942 2.162935 4.380402 4.981646 7.764774 2.441679 0.000000 6.865919 8.804811 5.217726 7.506246 2.938580 2.145660 5.201581 6.474445 6.483522 7.616674 4.114136 1.108141 4.461530 6.806560 8.432098 4.566151 2.715966 0.000000 7.639677 9.306221 5.850902 8.149901 3.296066 2.105070 5.673159 6.902775 7.183461 8.144496 4.417158 1.103109 5.137821 7.114902 9.111541 4.680997 2.417291 1.798490 0.000000 6.078065 8.433139 4.595368 6.935964 2.568007 2.096840 4.801963 6.157491 5.806113 7.198522 3.882202 1.101434 3.724657 6.629415 7.828404 4.545764 2.999194 1.793979 1.792306 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8537334 0.4607294 0.3699972</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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3575 LenP2D= 12488.</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= 136 RedAO= T EigKep= 2.30D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20.</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">-601.864219713412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.147732638396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.716487075016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.709560444929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.561827806533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.092339168151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.382778723222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.095663070212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003323902060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.144270678163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048607607951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.146563637993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002292959830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.146960299236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396661243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.147072801183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112501947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.147084589899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011788716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.147108685100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024095201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.147107223740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001461361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.147108993146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001769406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.147109004109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.147109026262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.147109029935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.147109030596</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">-602.147109030630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.147109030633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-602.147109031</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.998779054782e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.729015979727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.662431040499e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44759904.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75710 IEndB=       75710 NGot=   402653184 MDV=   359178889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   359178889 LenY=   359159952</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=   9316 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">3.19290885e+00 -7.39657349e-01 -1.68318281e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 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">-0.012676799 0.066323640 0.004168624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059589657 -0.055108203 -0.006524595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009659879 -0.012021436 -0.002584138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021972137 -0.000943931 0.000912808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016638939 0.003121856 0.008218874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025331123 0.017866376 -0.013862061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020268541 0.015969320 0.001001424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011889436 -0.017106107 -0.000507833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016623643 -0.049284961 -0.003126922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037341084 0.055663067 0.005944872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021020546 0.002196216 -0.002627067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004968781 -0.000746536 0.009264933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003386195 -0.004006197 -0.000813759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002961825 -0.001217848 -0.000003223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005023699 -0.002651891 0.000008132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005320854 -0.002894979 0.000369344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002386665 -0.006413967 0.003281071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066159 -0.001799088 -0.003191481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001247630 -0.000225223 -0.001826513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003745043 -0.006720111 0.001897510</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066323640</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019407361</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161251860591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161363948371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112087780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161357198149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006750221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161364319093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007120943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161406948737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042629644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161407002596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161407010271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161407053220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161407060163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161407060292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161407060360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161407060369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161407060360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-602.161407060</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.995271156267e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.725044680244e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.644234530577e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44759904.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75710 IEndB=       75710 NGot=   402653184 MDV=   359178889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   359178889 LenY=   359159952</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=   9316 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="136">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-18.744587 -18.737069 -14.081830 -14.075372 -14.055199 -14.044159 -10.044717 -10.011597 -9.988279 -9.960258 -9.956435 -9.918521 -0.981228 -0.968819 -0.945611 -0.894413 -0.843570 -0.798171 -0.731836 -0.671696 -0.624053 -0.606278 -0.585486 -0.541341 -0.525194 -0.490644 -0.467884 -0.441443 -0.434224 -0.421967 -0.412601 -0.390438 -0.386600 -0.369199 -0.363706 -0.349982 -0.348882 -0.320276 -0.269949 -0.237039 -0.234259 -0.230051 -0.206180 -0.202579 -0.104294 -0.030268 -0.020708 0.020585 0.063447 0.071129 0.071895 0.083054 0.089761 0.113347 0.118027 0.131133 0.138945 0.150523 0.157475 0.168146 0.171614 0.191408 0.210682 0.216686 0.236391 0.240579 0.261921 0.266585 0.273685 0.293220 0.301911 0.311714 0.326399 0.329755 0.337836 0.357997 0.374832 0.383343 0.389271 0.403892 0.433796 0.442054 0.461437 0.472054 0.499335 0.515748 0.525814 0.537364 0.551703 0.562334 0.586526 0.614762 0.624187 0.641725 0.689491 0.723053 0.734172 0.759436 0.770883 0.786455 0.791103 0.809325 0.829699 0.836108 0.875341 0.882691 0.931753 0.947370 0.960847 0.969107 1.011040 1.033446 1.041180 1.058972 1.103646 1.138639 1.197501 1.265193 1.311027 1.356352 1.427417 1.468800 1.642444 1.702539 22.274013 22.395851 22.472021 22.499741 22.585614 22.695311 31.349160 31.442256 31.473412 31.490939 41.535173 41.563003</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">29.117799 29.117617 22.048213 22.047333 22.043658 22.043943 15.959200 15.958244 15.956225 15.954306 15.958089 15.953511 2.252277 2.067390 2.554252 2.186486 2.181354 1.949506 1.791943 1.609522 1.682846 1.862031 1.694203 1.434730 1.518215 1.556137 1.519193 1.594346 1.147242 1.232035 1.709253 1.629281 1.169021 1.288677 2.205647 2.383603 1.551933 1.494520 1.841073 2.146705 2.383298 1.820537 2.443685 1.704478 1.908554 2.209247 1.946555 1.360334 1.661346 2.092751 1.276213 1.638460 1.334031 1.286430 1.233075 2.093694 1.810720 1.804946 1.296525 1.208149 1.732490 1.972783 1.432261 1.265814 1.172860 1.888216 1.934037 1.440833 2.187611 1.454143 1.682905 1.975947 2.180360 1.353594 1.504210 2.042593 1.516313 2.923055 1.520858 2.255993 2.827303 2.720592 1.993625 3.410989 2.066492 2.092366 2.603345 2.390050 2.680746 2.495308 2.191733 2.303651 2.512094 2.247733 2.514144 2.365239 2.644615 2.593028 2.765827 2.683538 2.792500 2.771558 2.777012 2.790735 2.992637 2.632467 2.763498 2.831808 2.920897 2.811300 2.722777 2.602628 2.655884 2.801167 2.590792 2.874284 2.791865 3.241602 2.871822 3.660635 3.813237 3.841186 5.121165 5.190562 57.409453 57.399012 57.403368 57.393323 57.394614 57.390771 80.095764 80.074146 80.057441 80.065114 105.846393 105.843382</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.995271156267D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1161.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 23:29:20 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O 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="20">-0.217018 -0.215672 -0.445804 -0.412360 0.012175 -0.292352 0.430727 -0.426732 0.132207 0.189242 -0.361595 -0.588285 0.358604 0.248310 0.355646 0.227274 0.282864 0.232542 0.230142 0.260086</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="39">-14.04416 -10.04472 -10.01160 -9.98828 -9.96026 -9.95644 -9.91852 -0.98123 -0.96882 -0.94561 -0.89441 -0.84357 -0.79817 -0.73184 -0.67170 -0.62405 -0.60628 -0.58549 -0.54134 -0.52519 -0.49064 -0.46788 -0.44144 -0.43422 -0.42197 -0.41260 -0.39044 -0.38660 -0.36920 -0.36371 -0.34998 -0.34888 -0.32028 -0.26995 -0.23704 -0.23426 -0.23005 -0.20618 -0.20258</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.10429 -0.03027 -0.02071 0.02059 0.06345 0.07113 0.07189 0.08305 0.08976 0.11335 0.11803 0.13113 0.13894 0.15052 0.15748 0.16815 0.17161 0.19141 0.21068 0.21669 0.23639 0.24058 0.26192 0.26659 0.27368 0.29322 0.30191 0.31171 0.32640 0.32976 0.33784 0.35800 0.37483 0.38334 0.38927 0.40389 0.43380 0.44205 0.46144 0.47205 0.49933 0.51575 0.52581 0.53736 0.55170 0.56233 0.58653 0.61476 0.62419 0.64172 0.68949 0.72305 0.73417 0.75944 0.77088 0.78645 0.79110 0.80932 0.82970 0.83611 0.87534 0.88269 0.93175 0.94737 0.96085 0.96911 1.01104 1.03345 1.04118 1.05897 1.10365 1.13864 1.19750 1.26519 1.31103 1.35635 1.42742 1.46880 1.64244 1.70254 22.27401 22.39585 22.47202 22.49974 22.58561 22.69531 31.34916 31.44226 31.47341 31.49094 41.53517 41.56300</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="136">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-18.74459 -18.73707 -14.08183 -14.07537 -14.05520 -14.04416 -10.04472 -10.01160 -9.98828 -9.96026 -9.95644 -9.91852 -0.98123 -0.96882 -0.94561 -0.89441 -0.84357 -0.79817 -0.73184 -0.67170 -0.62405 -0.60628 -0.58549 -0.54134 -0.52519 -0.49064 -0.46788 -0.44144 -0.43422 -0.42197 -0.41260 -0.39044 -0.38660 -0.36920 -0.36371 -0.34998 -0.34888 -0.32028 -0.26995 -0.23704 -0.23426 -0.23005 -0.20618 -0.20258 -0.10429 -0.03027 -0.02071 0.02059 0.06345 0.07113 0.07189 0.08305 0.08976 0.11335 0.11803 0.13113 0.13894 0.15052 0.15748 0.16815 0.17161 0.19141 0.21068 0.21669 0.23639 0.24058 0.26192 0.26659 0.27368 0.29322 0.30191 0.31171 0.32640 0.32976 0.33784 0.35800 0.37483 0.38334 0.38927 0.40389 0.43380 0.44205 0.46144 0.47205 0.49933 0.51575 0.52581 0.53736 0.55170 0.56233 0.58653 0.61476 0.62419 0.64172 0.68949 0.72305 0.73417 0.75944 0.77088 0.78645 0.79110 0.80932 0.82970 0.83611 0.87534 0.88269 0.93175 0.94737 0.96085 0.96911 1.01104 1.03345 1.04118 1.05897 1.10365 1.13864 1.19750 1.26519 1.31103 1.35635 1.42742 1.46880 1.64244 1.70254 22.27401 22.39585 22.47202 22.49974 22.58561 22.69531 31.34916 31.44226 31.47341 31.49094 41.53517 41.56300</array>
                        <matrix cols="136"
                                dataType="xsd:double"
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  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">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>
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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">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="136">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="136">1.13252 0.85919 0.97451 0.85027 1.29495 1.02022 1.06500 0.43842 0.22162 0.39419 1.13253 0.85917 0.97520 0.85592 1.11911 1.22417 1.02824 0.28646 0.39115 0.38236 1.15909 0.83116 0.82501 0.73880 0.99517 0.98017 1.16482 0.17771 0.09516 0.45598 1.15921 0.83108 0.83350 0.71985 0.98890 0.97378 1.15150 0.19511 0.06895 0.47112 1.15981 0.83029 0.89417 0.74364 0.86626 1.17536 0.84793 -0.06463 0.26542 0.27839 1.15915 0.83133 0.82970 0.69268 0.89409 0.97525 1.21521 0.08495 0.17787 0.45954 1.17443 0.81406 0.77587 0.28584 0.95344 0.83609 0.77544 -0.08177 -0.15950 0.19258 1.17425 0.81419 0.74311 0.54799 0.88184 0.94176 0.83472 0.00013 0.18710 0.28066 1.17445 0.81442 0.79179 0.13583 0.84568 0.87399 0.78512 0.23419 0.05707 0.15865 1.17455 0.81414 0.79422 0.21534 0.91758 0.81853 0.75182 0.09446 0.06857 0.16914 1.17425 0.81430 0.75550 0.48012 0.87322 0.90962 0.85358 0.04540 0.19341 0.25059 1.17426 0.81446 0.73887 0.67574 0.86602 0.86314 0.95857 0.13306 0.13795 0.20706 0.47766 0.15604 0.50802 0.24052 0.48324 0.15758 0.51062 0.26263 0.49409 0.21054 0.51010 0.25157 0.51022 0.26537 0.50799 0.23524</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O 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="20">-0.250895 -0.254309 -0.423079 -0.392989 0.003372 -0.319753 0.433521 -0.405756 0.128792 0.181652 -0.349989 -0.569133 0.366292 0.251460 0.359178 0.226749 0.295379 0.238329 0.224402 0.256776</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">3.54754261e+00 -7.92892257e-01 -1.62182081e-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">9.0170 -2.0153 -0.4122</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.2486</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.5023 -78.6556 -71.6441</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0229 -1.4437 0.5450</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7650 -9.3883 -2.3768 -9.0229 -1.4437 0.5450</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">135.7526 -35.7515 7.5907 44.7273 29.8831 -5.6195 -9.6193 4.8844 3.0664 -0.9891</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2359.5478 -808.4118 -79.5470 -219.7506 24.3504 -6.4581 11.6018 41.6097 7.1618 -627.6887 -486.5864 -136.5283 7.2113 15.9114 -3.6821</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">-602.1614071</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.003E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.658E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.7470118,-6.9799449,-1.767067,-6.7083374,-1.0733738,0.4051859</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H8N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.5475426 -0.7928923 -0.1621821</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="-1.56597128"
                        y3="2.65993847"
                        z3="-0.03736816">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015831 -0.000065921 0.000012957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000038758 -0.000027836 0.000001843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000034001 0.000070823 -0.000033092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000052192 -0.000000126 0.000001704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000168898 0.000150282 0.000004333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000221418 -0.000171124 -0.000032377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000191 -0.000078389 0.000034266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000048194 0.000021172 -0.000005291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000025178 0.000054973 -0.000002764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000107412 0.000054487 -0.000001289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000051185 -0.000061146 0.000000975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000064648 0.000006248 -0.000025972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009020 -0.000003961 0.000000469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007394 0.000007068 -0.000009409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009949 -0.000002408 -0.000003535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000021667 0.000004445 -0.000000877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000040924 0.000032754 0.000020203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002633 -0.000006154 0.000016428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006140 0.000001680 0.000009088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013326 0.000013133 0.000012341</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.43686201"
                        y3="-1.63866156"
                        z3="0.08411072"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.14297606"
                        y3="0.7991438"
                        z3="-0.03521702"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.46742212"
                        y3="0.4889374"
                        z3="0.02316833"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.41100083"
                        y3="-0.11458369"
                        z3="-0.08329277"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.71335406"
                        y3="-0.47079509"
                        z3="-0.08075243"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.06728197"
                        y3="-0.58131357"
                        z3="-0.01528341"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.01368436"
                        y3="-1.4496965"
                        z3="0.02537712"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40770062"
                        y3="1.40973865"
                        z3="-0.01780288"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.37999537"
                        y3="-0.94158498"
                        z3="0.04738126"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.45302116"
                        y3="-1.03158861"
                        z3="-0.04167171"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.72849654"
                        y3="0.56498462"
                        z3="-0.27814171"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.68002348"
                        y3="1.40874148"
                        z3="-0.06532267"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.87419616"
                        y3="-2.53122314"
                        z3="0.04204509"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.41011343"
                        y3="0.88938967"
                        z3="0.03760368"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.63886465"
                        y3="-2.11802754"
                        z3="-0.02203303"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.98839326"
                        y3="-1.46162845"
                        z3="-0.12524893"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.90629927"
                        y3="0.7818989"
                        z3="-1.35020041"/>
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                        id="a19"
                        x3="5.6771442"
                        y3="0.24045837"
                        z3="0.18185881"/>
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                        id="a20"
                        x3="4.39314199"
                        y3="1.49047177"
                        z3="0.21599109"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.08979999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8N4O2/c1-7-8-3-4-2-5(11)10-6(12)9-4/h2-3,7,9-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,7,10,9,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s3;s7;s1s3s4;s2s4s8;s5s7;s6;s3;s8;s4;s11;s6;s12;s12;s12;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266441</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H8N4O2)]</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="-1.56597"
                        y3="2.65994"
                        z3="-0.03737"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.43686"
                        y3="-1.63866"
                        z3="0.08411"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.14298"
                        y3="0.79914"
                        z3="-0.03522"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.46742"
                        y3="0.48894"
                        z3="0.02317"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.4110"
                        y3="-0.11458"
                        z3="-0.08329"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.71335"
                        y3="-0.4708"
                        z3="-0.08075"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.06728"
                        y3="-0.58131"
                        z3="-0.01528"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.01368"
                        y3="-1.4497"
                        z3="0.02538"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4077"
                        y3="1.40974"
                        z3="-0.0178"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3800"
                        y3="-0.94159"
                        z3="0.04738"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.45302"
                        y3="-1.03159"
                        z3="-0.04167"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.7285"
                        y3="0.56499"
                        z3="-0.27814"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.68002"
                        y3="1.40874"
                        z3="-0.06532"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8742"
                        y3="-2.53122"
                        z3="0.04205"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.41011"
                        y3="0.88939"
                        z3="0.0376"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.63887"
                        y3="-2.11803"
                        z3="-0.02203"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.98839"
                        y3="-1.46163"
                        z3="-0.12525"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.9063"
                        y3="0.7819"
                        z3="-1.3502"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.67714"
                        y3="0.24046"
                        z3="0.18186"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.39314"
                        y3="1.49047"
                        z3="0.21599"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C6H8N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.08979999999997</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/C6H8N4O2/c1-7-8-3-4-2-5(11)10-6(12)9-4/h2-3,7,9-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,7,10,9,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s3;s7;s1s3s4;s2s4s8;s5s7;s6;s3;s8;s4;s11;s6;s12;s12;s12;/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-19485.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=000266441-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266441</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 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="20">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 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="20">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">0.000238 0.000060 0.003976 0.001483</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.422457e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">658.9327159757</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="-1.565971"
                                 y3="2.659938"
                                 z3="-0.037368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.436862"
                                 y3="-1.638662"
                                 z3="0.084111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.142976"
                                 y3="0.799144"
                                 z3="-0.035217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.467422"
                                 y3="0.488937"
                                 z3="0.023168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.411001"
                                 y3="-0.114584"
                                 z3="-0.083293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.713354"
                                 y3="-0.470795"
                                 z3="-0.080752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.067282"
                                 y3="-0.581314"
                                 z3="-0.015283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.013684"
                                 y3="-1.449696"
                                 z3="0.025377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.407701"
                                 y3="1.409739"
                                 z3="-0.017803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.379995"
                                 y3="-0.941585"
                                 z3="0.047381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.453021"
                                 y3="-1.031589"
                                 z3="-0.041672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.728497"
                                 y3="0.564985"
                                 z3="-0.278142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.680023"
                                 y3="1.408741"
                                 z3="-0.065323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.874196"
                                 y3="-2.531223"
                                 z3="0.042045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.410113"
                                 y3="0.88939"
                                 z3="0.037604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.638865"
                                 y3="-2.118028"
                                 z3="-0.022033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.988393"
                                 y3="-1.461628"
                                 z3="-0.125249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.906299"
                                 y3="0.781899"
                                 z3="-1.3502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.677144"
                                 y3="0.240458"
                                 z3="0.181859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.393142"
                                 y3="1.490472"
                                 z3="0.215991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N4O2/c1-7-8-3-4-2-5(11)10-6(12)9-4/h2-3,7,9-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,7,10,9,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s3;s7;s1s3s4;s2s4s8;s5s7;s6;s3;s8;s4;s11;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 4.689664 0.000000 2.342536 4.099612 0.000000 2.351494 2.338847 2.345781 0.000000 4.849370 6.045522 2.712934 4.916765 0.000000 6.137967 7.246839 4.060308 6.255708 1.350191 0.000000 3.629562 3.661542 1.396521 2.751661 2.390707 3.648334 0.000000 4.147053 2.431244 2.412278 2.423150 3.677336 4.828499 1.387165 0.000000 1.260329 3.663418 1.404514 1.404480 4.112218 5.455784 2.477877 2.886777 0.000000 3.693343 1.266583 2.835703 1.433396 4.863605 6.112852 2.474447 1.457898 2.545256 0.000000 4.768826 4.929028 2.428751 4.205482 1.326784 2.329189 1.457298 2.502787 3.760902 3.835107 0.000000 6.638308 8.465245 4.883144 7.202626 2.422925 1.463666 4.807288 6.092923 6.199541 7.273677 3.651535 0.000000 2.571141 5.124230 1.024618 3.280287 2.305890 3.568472 2.082852 3.323783 2.088265 3.860109 2.559941 4.140937 0.000000 5.237653 2.713981 3.410571 3.414688 4.080242 5.030513 2.166059 1.090612 3.977360 2.189614 2.769810 6.409305 4.236796 0.000000 2.557601 2.528621 3.269194 1.024323 5.908295 7.253130 3.775982 3.348783 2.069659 2.100883 5.229390 8.151191 4.124261 4.258109 0.000000 5.753275 5.099418 3.418336 4.864145 2.147961 2.649590 2.198047 2.735860 4.661193 4.188087 1.102394 4.099997 3.655045 2.547609 5.877099 0.000000 6.917079 7.430315 4.710351 6.745686 2.074718 1.029260 4.020218 5.004359 6.113438 6.391918 2.572942 2.162936 4.380402 4.981646 7.764773 2.441679 0.000000 6.865919 8.804811 5.217725 7.506246 2.938579 2.145660 5.201580 6.474444 6.483522 7.616673 4.114136 1.108140 4.461530 6.806559 8.432097 4.566150 2.715966 0.000000 7.639677 9.306221 5.850902 8.149901 3.296066 2.105069 5.673158 6.902774 7.183461 8.144495 4.417158 1.103109 5.137821 7.114901 9.111540 4.680996 2.417290 1.798490 0.000000 6.078065 8.433139 4.595368 6.935964 2.568007 2.096840 4.801963 6.157490 5.806114 7.198522 3.882202 1.101434 3.724657 6.629415 7.828404 4.545764 2.999193 1.793979 1.792306 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H8N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.633361"
                                 y3="2.694758"
                                 z3="-0.011106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.584583"
                                 y3="-1.569527"
                                 z3="0.028378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.245055"
                                 y3="0.807948"
                                 z3="-0.016228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.575387"
                                 y3="0.540289"
                                 z3="0.008238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.292197"
                                 y3="-0.15235"
                                 z3="-0.029979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.587112"
                                 y3="-0.532969"
                                 z3="-0.066579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.060539"
                                 y3="-0.576319"
                                 z3="-0.01086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.157767"
                                 y3="-1.424906"
                                 z3="0.00387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.498431"
                                 y3="1.44168"
                                 z3="-0.00671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.51466"
                                 y3="-0.891806"
                                 z3="0.01449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.316958"
                                 y3="-1.051875"
                                 z3="-0.019076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.626751"
                                 y3="0.487735"
                                 z3="0.073541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.589366"
                                 y3="1.402477"
                                 z3="-0.027094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.038464"
                                 y3="-2.508967"
                                 z3="0.007847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.510654"
                                 y3="0.957979"
                                 z3="0.01515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.482398"
                                 y3="-2.141784"
                                 z3="-0.019461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.845525"
                                 y3="-1.527538"
                                 z3="-0.008004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.843662"
                                 y3="0.725509"
                                 z3="1.133912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.553713"
                                 y3="0.135072"
                                 z3="-0.409389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.292073"
                                 y3="1.40793"
                                 z3="-0.430828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N4O2/c1-7-8-3-4-2-5(11)10-6(12)9-4/h2-3,7,9-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,7,10,9,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s3;s7;s1s3s4;s2s4s8;s5s7;s6;s3;s8;s4;s11;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8537334 0.4607294 0.3699972</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3575 LenP2D= 12488.</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= 136 RedAO= T EigKep= 2.30D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20.</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">-601.866204215296</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.805882933544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060321281752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.843606715199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037723781655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.741152947634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.102453767564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.021145965054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.279993017420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.026654477918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005508512864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.019828027191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006826450728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.160041142519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140213115329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.160398512934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000357370415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161111268261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000712755327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161351550028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240281767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161375768041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024218013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161377646736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001878695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161414020116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036373380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161414014702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161414075943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161414118785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161414131867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161414133030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161414133056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161414133066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.161414133068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-602.161414133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.995270670662e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.725044624929e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.644234277543e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44760128.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75934 IEndB=       75934 NGot=   939524096 MDV=   896049577</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049577 LenY=   896030640</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=   9316 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523756 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=44690281.</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= 9316 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 9.26D+02 2.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 2.80D+02 2.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 1.34D+00 1.50D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 8.34D-04 3.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 2.47D-07 6.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 2.53D-11 7.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 3.08D-15 6.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 296 with 63 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 121.08 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">206.236 -14.688 111.128 -0.017 0.081 45.872</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">472.461 -97.821 245.197 3.652 -1.174 66.963</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">PT585.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 23:31:59 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.74459 -18.73707 -14.08183 -14.07537 -14.05520 -14.04416 -10.04472 -10.01160 -9.98828 -9.96026 -9.95644 -9.91852 -0.98123 -0.96882 -0.94561 -0.89441 -0.84357 -0.79817 -0.73184 -0.67170 -0.62405 -0.60628 -0.58549 -0.54134 -0.52519 -0.49064 -0.46788 -0.44144 -0.43422 -0.42197 -0.41260 -0.39044 -0.38660 -0.36920 -0.36371 -0.34998 -0.34888 -0.32028 -0.26995 -0.23704 -0.23426 -0.23005 -0.20618 -0.20258</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.10430 -0.03027 -0.02071 0.02058 0.06345 0.07113 0.07189 0.08305 0.08976 0.11335 0.11803 0.13113 0.13895 0.15052 0.15748 0.16815 0.17162 0.19141 0.21068 0.21668 0.23641 0.24058 0.26193 0.26658 0.27368 0.29323 0.30191 0.31172 0.32640 0.32975 0.33783 0.35800 0.37483 0.38334 0.38927 0.40389 0.43380 0.44205 0.46143 0.47205 0.49933 0.51574 0.52581 0.53736 0.55170 0.56234 0.58652 0.61476 0.62418 0.64172 0.68949 0.72305 0.73417 0.75944 0.77088 0.78645 0.79109 0.80933 0.82970 0.83610 0.87534 0.88270 0.93175 0.94737 0.96085 0.96911 1.01104 1.03345 1.04118 1.05897 1.10365 1.13863 1.19750 1.26520 1.31103 1.35636 1.42742 1.46879 1.64244 1.70255 22.27401 22.39585 22.47202 22.49974 22.58561 22.69531 31.34916 31.44226 31.47341 31.49094 41.53517 41.56300</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O 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="20">-0.250886 -0.254311 -0.423125 -0.393041 0.003366 -0.319754 0.433565 -0.405778 0.128823 0.181688 -0.349994 -0.569123 0.366300 0.251457 0.359182 0.226750 0.295382 0.238326 0.224399 0.256773</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.250886 -0.254311 -0.056825 -0.033859 0.003366 -0.024372 0.433565 -0.154321 0.128823 0.181688 -0.123245 0.150375</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">-3.53605914e+00 -8.55619774e-01 6.50697998e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06235576e+02 -1.46883022e+01 1.11128391e+02 -1.74349146e-02 8.05791625e-02 4.58722357e+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">-8.5677 -0.0004 -0.0003 0.0006 2.3111 2.5552 61.4703 76.6701 84.9856</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">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="54">61.4653 76.6670 84.9853 131.8185 167.2290 175.0036 247.3522 268.5919 279.6525 310.9829 374.1741 488.4288 507.3976 535.0791 549.5178 601.9217 625.4880 673.0170 697.7352 709.8824 744.6592 772.7920 810.9537 870.1387 935.6468 968.0890 993.8072 1031.7745 1114.0381 1154.8620 1183.0437 1210.8824 1234.7985 1311.3576 1333.1970 1341.8532 1369.3367 1431.7744 1463.2819 1475.4320 1482.9972 1510.6172 1555.8145 1606.7707 1645.9314 1672.7812 2970.9511 3052.3671 3068.5161 3117.8074 3203.5683 3417.4829 3520.8820 3535.5970</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">4.1338 1.1592 3.2061 4.0254 7.2245 4.8049 2.9333 3.7332 5.7892 7.9004 8.9926 4.3041 7.7622 2.9301 1.8907 3.9651 3.4298 2.7553 1.9818 5.8769 1.4892 1.7247 1.7234 1.5680 4.1779 3.0971 2.7585 3.0029 1.3258 2.5752 1.6363 4.5083 2.7086 1.6027 1.5598 2.3242 2.3933 1.1607 1.0819 2.3179 1.3755 1.4770 5.2793 6.1881 6.5525 5.8396 1.0419 1.0898 1.0924 1.1013 1.0936 1.0756 1.0772 1.0772</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0092 0.0040 0.0136 0.0412 0.1190 0.0867 0.1057 0.1587 0.2668 0.4502 0.7418 0.6050 1.1774 0.4943 0.3364 0.8464 0.7906 0.7353 0.5685 1.7449 0.4865 0.6069 0.6678 0.6995 2.1549 1.7102 1.6052 1.8835 0.9695 2.0236 1.3493 3.8946 2.4332 1.6239 1.6334 2.4657 2.6440 1.4019 1.3649 2.9729 1.7823 1.9858 7.5290 9.4127 10.4588 9.6275 5.4183 5.9824 6.0603 6.3073 6.6126 7.4016 7.8680 7.9339</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.1799 0.3874 0.6298 1.5159 7.5351 5.3422 40.9833 16.0145 1.0090 2.6534 24.5428 16.2177 18.4002 42.9520 54.6996 8.8072 0.2562 0.2426 51.6057 5.1941 0.9876 140.1588 68.0085 81.8148 3.4019 20.2964 4.6828 18.9908 54.8819 31.2987 9.5073 37.2007 86.7807 2.0248 36.1782 92.8694 149.8936 15.5691 32.0796 67.3207 50.9374 1.0883 306.4499 31.6079 650.6713 704.3959 100.8960 30.5626 30.8201 11.7808 1.1693 19.4848 79.7227 63.8533</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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               <property>
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