<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295768</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.19196"
                        y3="1.81059"
                        z3="1.05104"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.57216"
                        y3="-1.66007"
                        z3="-1.44102"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.5098"
                        y3="-0.76951"
                        z3="-0.27472"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.96027"
                        y3="1.55362"
                        z3="0.22961"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.57466"
                        y3="0.86381"
                        z3="-0.98105"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.51642"
                        y3="-2.81737"
                        z3="0.20885"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3240"
                        y3="0.77857"
                        z3="0.00341"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.17394"
                        y3="-0.50083"
                        z3="-0.25983"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.37495"
                        y3="0.26701"
                        z3="-0.04302"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6345"
                        y3="1.79434"
                        z3="0.26241"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.76846"
                        y3="1.16921"
                        z3="0.10227"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.70909"
                        y3="-1.69735"
                        z3="-0.57646"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.83575"
                        y3="-0.00618"
                        z3="-0.07866"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.31222"
                        y3="2.82112"
                        z3="0.50529"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.0606"
                        y3="-1.05807"
                        z3="-0.31842"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.33836"
                        y3="0.62603"
                        z3="-0.83151"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.30819"
                        y3="0.23072"
                        z3="0.89025"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.30024"
                        y3="0.18382"
                        z3="-1.68977"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.56621"
                        y3="1.05351"
                        z3="-0.91755"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.29596"
                        y3="-2.92221"
                        z3="0.79986"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.02544"
                        y3="-3.66466"
                        z3="-0.00667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="C7H8N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N4O2/c1-3-10-2-4(6(8)12)5(11-3)7(9)13/h2H,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,7,8,11,12,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1,13.1/rA:21O1O1N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s3s7;s3s4;s4s7;s1s5s7;s2s6s8;s9;s10;s13;s13;s13;s5;s5;s6;s6;/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-21196.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=000295768.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">000295768</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">11 12 8 9 9 10 11 18 19 12 20 21 8 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.221 1.2222 1.3627 1.3699 1.379 1.3478 1.3845 1.0198 1.0115 1.3814 1.0101 1.0117 1.3979 1.4204 1.4996 1.5204 1.4865 1.1032 1.1021 1.1041 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">8 9 11 11 18 12 12 20 8 8 10 3 3 7 3 3 4 4 4 7 1 1 5 2 2 6 9 9 9 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">9 10 18 19 19 20 21 21 10 11 11 7 12 12 4 13 13 7 14 14 5 7 7 6 8 8 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">117.91 117.8542 122.2878 118.7064 115.6238 121.9348 119.1942 116.2571 116.6454 126.4366 116.8517 122.1208 114.3247 123.5454 123.3315 118.5227 118.1449 122.1135 117.3169 120.569 121.4599 121.4762 116.8625 121.6927 122.2384 116.0189 112.4035 111.0052 111.11 107.7764 107.9699 106.3095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 9 9 18 18 19 19 20 20 21 21 10 10 11 11 8 8 11 11 8 8 10 10 3 3 7 7 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">7 12 4 13 3 13 7 14 1 7 1 7 2 8 2 8 3 12 3 12 4 14 4 14 1 5 1 5 2 6 2 6 15 16 17 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-1.071 177.8703 1.371 -178.9911 -0.2657 -179.9049 -1.1637 178.5614 -167.7957 17.2895 -9.4732 175.612 168.3152 -14.204 7.3338 -175.1854 -0.2468 -179.0892 -177.1759 3.9816 1.4099 -178.3064 178.641 -1.0753 129.9422 -55.1439 -46.9814 127.9326 -127.6516 54.8827 51.2726 -126.1932 1.168 121.9665 -119.9542 -179.1751 -58.3766 59.7027</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">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4185 LenP2D= 14667.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 146 RedAO= T EigKep= 1.20D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 101</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="57">0.00077 0.00728 0.00945 0.01378 0.01499 0.01606 0.01898 0.01957 0.02021 0.02088 0.02115 0.02691 0.02944 0.04083 0.04789 0.07354 0.07582 0.08903 0.14724 0.15473 0.15923 0.16013 0.16041 0.16107 0.16208 0.17096 0.23409 0.24544 0.24935 0.25051 0.25092 0.25721 0.26160 0.26830 0.27867 0.31675 0.32878 0.33236 0.33291 0.33435 0.33487 0.34483 0.40898 0.41515 0.43818 0.45659 0.45763 0.45915 0.47755 0.48735 0.49453 0.50076 0.50697 0.56041 0.77633 0.94677 1.47225</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.63721460D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00222475 0.00000297 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000060 0.00000060</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="91">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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="91">2.41222 2.41225 2.60932 2.56477 2.60135 2.55956 2.57722 1.97261 1.92865 2.57776 1.93941 1.92416 2.69562 2.70867 2.90469 2.89823 2.84238 2.06834 2.07849 2.08723 2.08737 2.09579 2.02860 2.11173 2.03582 2.13563 2.04171 2.08615 2.15533 1.99907 2.32487 1.95924 2.10419 1.94146 2.23754 2.15605 2.07809 2.04904 2.18265 2.05587 2.04466 2.14388 2.06394 2.07537 2.13228 2.18009 1.97081 1.93458 1.92111 1.92121 1.91280 1.91226 1.86043 0.00197 -3.13904 0.00122 3.14130 -0.00286 3.14023 0.00141 -3.14000 3.14148 0.00077 -0.00001 -3.14072 -3.14084 -0.00001 -0.00067 3.14016 -0.00315 3.13776 3.13655 -0.00572 0.00148 -3.14030 -3.13863 0.00279 -3.13486 0.00589 0.00488 -3.13756 3.13926 -0.00155 -0.00171 3.14067 0.00494 2.12396 -2.11348 -3.13808 -1.01905 1.02669</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="91">0.00001 0.00014 0.00005 0.00002 0.00008 0.00005 -0.00001 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 -0.00010 -0.00006 -0.00011 0.00000 0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00005 0.00003 -0.00007 0.00004 -0.00013 0.00009 0.00003 0.00008 -0.00011 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00013 0.00010 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="91">0.00000 -0.00003 0.00005 -0.00008 0.00011 -0.00006 -0.00003 -0.00001 0.00004 0.00003 0.00005 0.00001 -0.00006 0.00009 0.00003 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00009 0.00005 0.00004 -0.00022 -0.00002 0.00024 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00009 -0.00007 0.00002 -0.00001 -0.00001 0.00006 -0.00002 -0.00005 0.00007 -0.00002 -0.00006 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00013 -0.00022 -0.00029 -0.00020 0.00042 0.00033 -0.00014 0.00009 -0.00007 -0.00005 -0.00004 -0.00001 0.00024 0.00005 0.00010 -0.00010 0.00037 0.00048 0.00045 0.00056 -0.00024 -0.00047 -0.00030 -0.00053 -0.00011 -0.00013 -0.00004 -0.00006 -0.00074 -0.00053 -0.00084 -0.00064 -0.00005 -0.00001 -0.00003 0.00004 0.00007 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="91">0.00002 0.00009 0.00010 -0.00008 0.00018 0.00001 0.00004 0.00003 -0.00007 -0.00010 0.00002 -0.00003 -0.00013 -0.00008 -0.00018 0.00006 0.00009 0.00003 -0.00002 -0.00003 -0.00001 -0.00007 -0.00009 0.00026 0.00003 -0.00028 0.00009 0.00016 -0.00024 0.00003 -0.00008 0.00005 0.00004 -0.00004 0.00000 0.00005 0.00013 -0.00017 0.00004 -0.00008 0.00003 0.00003 -0.00026 0.00022 0.00010 -0.00026 0.00016 0.00000 -0.00004 -0.00026 0.00017 0.00010 0.00005 0.00036 0.00041 -0.00099 0.00044 0.00078 -0.00064 0.00004 -0.00018 -0.00102 -0.00206 0.00041 -0.00063 0.00094 0.00113 0.00030 0.00049 0.00037 0.00031 -0.00007 -0.00013 -0.00058 -0.00036 -0.00024 -0.00002 0.00236 0.00335 0.00193 0.00292 -0.00217 -0.00237 -0.00212 -0.00232 -0.00064 -0.00046 -0.00059 0.00071 0.00088 0.00076</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="91">0.00002 0.00006 0.00015 -0.00016 0.00029 -0.00005 0.00001 0.00001 -0.00004 -0.00007 0.00008 -0.00002 -0.00020 0.00001 -0.00015 0.00012 0.00008 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00011 0.00017 0.00007 -0.00024 -0.00013 0.00014 -0.00001 0.00002 -0.00007 0.00006 0.00004 -0.00003 -0.00001 0.00003 0.00021 -0.00024 0.00006 -0.00008 0.00002 0.00010 -0.00027 0.00017 0.00017 -0.00028 0.00011 -0.00001 0.00000 -0.00029 0.00017 0.00009 0.00003 0.00023 0.00019 -0.00128 0.00024 0.00120 -0.00030 -0.00010 -0.00009 -0.00109 -0.00211 0.00038 -0.00064 0.00118 0.00118 0.00040 0.00039 0.00074 0.00079 0.00038 0.00043 -0.00082 -0.00083 -0.00054 -0.00055 0.00225 0.00322 0.00189 0.00286 -0.00290 -0.00290 -0.00295 -0.00295 -0.00069 -0.00048 -0.00061 0.00074 0.00095 0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="91">2.41225 2.41232 2.60947 2.56462 2.60164 2.55951 2.57723 1.97263 1.92862 2.57769 1.93949 1.92415 2.69543 2.70868 2.90454 2.89835 2.84246 2.06836 2.07848 2.08720 2.08736 2.09575 2.02849 2.11190 2.03589 2.13539 2.04157 2.08628 2.15533 1.99909 2.32480 1.95929 2.10423 1.94143 2.23753 2.15608 2.07830 2.04880 2.18271 2.05579 2.04469 2.14397 2.06367 2.07554 2.13245 2.17982 1.97092 1.93458 1.92111 1.92093 1.91297 1.91235 1.86046 0.00221 -3.13886 -0.00006 3.14154 -0.00166 3.13993 0.00131 -3.14009 3.14039 -0.00133 0.00036 -3.14136 -3.13966 0.00117 -0.00027 3.14055 -0.00241 3.13855 3.13693 -0.00529 0.00065 -3.14113 -3.13916 0.00224 -3.13261 0.00911 0.00677 -3.13469 3.13635 -0.00445 -0.00466 3.13772 0.00424 2.12349 -2.11409 -3.13734 -1.01810 1.02751</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">0.000141 0.000044 0.008232 0.002225</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">-3.672604e-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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">11 12 8 9 9 10 11 18 19 12 20 21 8 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.2765 1.2765 1.3808 1.3572 1.3766 1.3545 1.3638 1.0439 1.0206 1.3641 1.0263 1.0182 1.4265 1.4334 1.5371 1.5337 1.5041 1.0945 1.0999 1.1045 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">8 9 11 11 18 12 12 20 8 8 10 3 3 7 3 3 4 4 4 7 1 1 5 2 2 6 9 9 9 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">9 10 18 19 19 20 21 21 10 11 11 7 12 12 4 13 13 7 14 14 5 7 7 6 8 8 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">120.0799 116.2302 120.9933 116.6439 122.3629 116.9812 119.5273 123.4915 114.5385 133.2054 112.256 120.5614 111.2373 128.2013 123.5328 119.0658 117.4013 125.0568 117.7925 117.1506 122.835 118.2553 118.9097 122.1709 124.9101 112.919 110.8435 110.0716 110.0772 109.5953 109.5642 106.5949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 8 8 10 10 9 9 18 18 19 19 20 20 21 21 10 10 11 11 8 8 11 11 8 8 10 10 3 3 7 7 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">7 12 4 13 3 13 7 14 1 7 1 7 2 8 2 8 3 12 3 12 4 14 4 14 1 5 1 5 2 6 2 6 15 16 17 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">0.1131 -179.854 0.0701 179.9833 -0.1637 179.9218 0.0808 -179.9089 179.9937 0.0444 -0.0008 -179.9501 -179.9567 -0.0004 -0.0384 179.9179 -0.1806 179.7804 179.711 -0.328 0.0845 -179.9257 -179.8301 0.1597 -179.6141 0.3376 0.2794 -179.7689 179.8662 -0.0887 -0.0978 179.9473 0.2828 121.6942 -121.0933 -179.7988 -58.3874</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="-2.191961"
                                 y3="1.810586"
                                 z3="1.051038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.572161"
                                 y3="-1.660066"
                                 z3="-1.441022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.509798"
                                 y3="-0.769509"
                                 z3="-0.274722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.96027"
                                 y3="1.55362"
                                 z3="0.229609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.574664"
                                 y3="0.863813"
                                 z3="-0.981048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.516424"
                                 y3="-2.817372"
                                 z3="0.20885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.323999"
                                 y3="0.778574"
                                 z3="0.003413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.173944"
                                 y3="-0.500832"
                                 z3="-0.259826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.374951"
                                 y3="0.267013"
                                 z3="-0.043022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.634497"
                                 y3="1.794335"
                                 z3="0.26241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.768461"
                                 y3="1.169211"
                                 z3="0.102273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.709088"
                                 y3="-1.69735"
                                 z3="-0.576463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.835745"
                                 y3="-0.006176"
                                 z3="-0.07866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.312215"
                                 y3="2.821115"
                                 z3="0.505292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.060604"
                                 y3="-1.058068"
                                 z3="-0.318417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.338363"
                                 y3="0.62603"
                                 z3="-0.831508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.308193"
                                 y3="0.230717"
                                 z3="0.890246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.300235"
                                 y3="0.183822"
                                 z3="-1.689774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.566206"
                                 y3="1.053508"
                                 z3="-0.917548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.295955"
                                 y3="-2.922206"
                                 z3="0.799855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.025437"
                                 y3="-3.664664"
                                 z3="-0.006673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O2/c1-3-10-2-4(6(8)12)5(11-3)7(9)13/h2H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,7,8,11,12,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1,13.1/rA:21O1O1N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s3s7;s3s4;s4s7;s1s5s7;s2s6s8;s9;s10;s13;s13;s13;s5;s5;s6;s6;/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">1.0846407 0.6971771 0.4680535</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.13244 0.85925 0.97120 0.84074 1.26699 1.03838 1.10497 0.40747 0.31907 0.28014 1.13241 0.85928 0.96653 0.85117 1.06912 1.29091 1.05920 0.28392 0.45230 0.28626 1.15977 0.83025 0.88904 0.75023 0.95137 1.12902 0.84648 -0.05757 0.28214 0.28544 1.15978 0.83029 0.89280 0.73942 1.04383 1.04640 0.83426 0.05620 0.11801 0.27468 1.15916 0.83123 0.83187 0.73081 0.99063 1.12020 1.02769 0.22038 0.43681 0.26226 1.15914 0.83127 0.83158 0.72248 1.06993 0.98988 1.08417 0.32978 0.20933 0.36066 1.17430 0.81389 0.75948 0.40986 0.92297 0.91474 0.79156 -0.04493 -0.13173 0.21028 1.17437 0.81385 0.76773 0.41152 0.87966 0.92882 0.77297 -0.00799 0.07495 0.21992 1.17451 0.81411 0.78827 0.33352 0.93549 0.84328 0.73709 -0.02265 0.16854 0.20243 1.17445 0.81398 0.77433 0.52380 0.87836 0.96671 0.72671 0.12251 0.19359 0.18666 1.17445 0.81397 0.78950 0.24975 0.89548 0.79322 0.83516 0.14920 0.13714 0.05647 1.17449 0.81393 0.79462 0.22771 0.82713 0.87680 0.80326 0.11185 0.11567 0.07635 1.17415 0.81431 0.72697 0.70824 0.86929 0.94946 0.93458 0.13935 0.22315 0.21510 0.50740 0.21059 0.50655 0.24487 0.50367 0.24854 0.50394 0.24957 0.47804 0.15644 0.49461 0.17894 0.49209 0.16543 0.49220 0.17162</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5492 -3.4332 -0.5078</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8007</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.9360 -70.2901 -79.3022</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3801 4.8936 -9.2549</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5735 3.2193 -5.7928 0.3801 4.8936 -9.2549</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.1203 -66.6233 31.5249 -10.7790 -13.1090 -8.4020 1.6994 -3.5546 16.8235 10.4735</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1539.7625 -819.9500 -260.2467 -36.3387 5.3654 33.0135 -116.5324 -41.1693 -97.5973 -533.3146 -341.8641 -238.2440 -74.5049 -9.0756 -0.1112</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="-1.849069"
                                 y3="2.785664"
                                 z3="-0.13656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.035169"
                                 y3="-1.774235"
                                 z3="-0.636062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.406044"
                                 y3="-0.793212"
                                 z3="-0.103002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.968768"
                                 y3="1.525807"
                                 z3="0.223604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.859046"
                                 y3="0.726448"
                                 z3="-0.478433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.014745"
                                 y3="-2.890407"
                                 z3="-0.507475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.384608"
                                 y3="0.860819"
                                 z3="-0.148932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.065805"
                                 y3="-0.489725"
                                 z3="-0.238087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.308489"
                                 y3="0.195922"
                                 z3="0.118926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.653584"
                                 y3="1.820128"
                                 z3="0.088593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.770205"
                                 y3="1.51735"
                                 z3="-0.257376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.768649"
                                 y3="-1.753965"
                                 z3="-0.477969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.762668"
                                 y3="-0.160469"
                                 z3="0.262911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.35509"
                                 y3="2.87032"
                                 z3="0.165839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.912061"
                                 y3="-1.24508"
                                 z3="0.157765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.360475"
                                 y3="0.371333"
                                 z3="-0.498516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.138655"
                                 y3="0.170993"
                                 z3="1.24723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.76136"
                                 y3="-0.308534"
                                 z3="-0.572855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.761519"
                                 y3="1.198359"
                                 z3="-0.545266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.996583"
                                 y3="-2.781956"
                                 z3="-0.370606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.467953"
                                 y3="-3.789457"
                                 z3="-0.659426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O2/c1-3-10-2-4(6(8)12)5(11-3)7(9)13/h2H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,7,8,11,12,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1,13.1/rA:21O1O1N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s3s7;s3s4;s4s7;s1s5s7;s2s6s8;s9;s10;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 4.590949 0.000000 4.837896 3.617804 0.000000 4.036438 5.259354 2.408563 0.000000 2.318900 2.637620 4.543271 4.943644 0.000000 5.976630 2.311815 2.565242 4.896095 4.601362 0.000000 2.418641 3.147246 2.438107 2.473736 2.499894 3.786430 0.000000 3.795421 2.494482 1.380794 2.810124 3.176728 2.417092 1.426461 0.000000 4.904827 4.828964 1.357220 1.376576 5.228931 3.913467 2.786864 2.372173 0.000000 2.691881 4.546862 2.726252 1.354460 3.722394 4.794903 1.433364 2.405748 2.318982 0.000000 1.276494 3.323874 3.930787 3.769792 1.363806 4.751053 1.537098 2.720231 4.303896 2.467006 0.000000 4.678899 1.276509 2.406852 4.329268 3.243796 1.364090 2.663241 1.533675 3.691494 3.888171 3.428305 0.000000 6.350658 6.085006 2.467373 2.462346 6.721853 4.723865 4.290984 3.745157 1.504121 3.690468 5.805037 4.860140 0.000000 2.226416 5.284721 3.820765 2.101192 3.916879 5.811722 2.164331 3.396579 3.312156 1.094518 2.554705 4.802218 4.561435 0.000000 7.037339 6.023264 2.559746 3.385046 7.080929 4.309228 4.794814 3.939663 2.156255 4.474143 6.331785 4.751017 1.099889 5.439542 0.000000 6.672215 6.747343 3.200197 2.752187 7.228278 5.457250 4.783056 4.387874 2.150035 4.023027 6.241534 5.552047 1.104517 4.767538 1.801269 0.000000 6.678639 6.741424 3.196870 2.755312 7.228711 5.449944 4.783831 4.385296 2.150162 4.025892 6.244289 5.546477 1.104590 4.771911 1.800984 1.771150 0.000000 3.255256 1.636957 4.221722 5.135491 1.043862 3.770177 2.682545 2.852676 5.141635 4.078058 2.101373 2.463569 6.579009 4.512543 6.778309 7.154599 7.152123 0.000000 2.518738 3.438727 5.555687 5.790904 1.020599 5.545967 3.416802 4.194329 6.187974 4.503499 2.037147 4.204523 7.688494 4.499733 8.083840 8.164125 8.165860 1.808813 0.000000 6.257068 3.205852 2.048017 4.455901 5.214058 1.026294 3.902133 2.477545 3.290668 4.637638 5.113899 2.045565 3.863258 5.713800 3.337840 4.612522 4.605423 4.503427 6.205880 0.000000 6.738923 2.553005 3.577563 5.913491 5.113070 1.018223 4.678955 3.369073 4.919117 5.769300 5.479024 2.065568 5.649638 6.760998 5.130904 6.375875 6.367208 4.169417 5.978204 1.800928 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0304168 0.7267135 0.4273002</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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4171 LenP2D= 14612.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 146 RedAO= T EigKep= 1.40D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-639.945035966680</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.940549037999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004486928681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.901389862522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039159175477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.750236521658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.151153340865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.224182494475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.473945972817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.214890263256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009292231219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.229098986463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014208723207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230339598122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001240611660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230377744779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038146656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230386684121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008939342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230426898577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040214456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230424152219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002746359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230427323462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003171244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230427374689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230427394736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230427398680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230427399013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230427399034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.230427399051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-640.230427399</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">6.379012961018e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.040370875440e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.902268907950e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   402653184 MDV=   344986347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986347 LenY=   344964590</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.09518885e-01 -1.35073896e+00 -1.99779081e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017982493 0.037646770 0.058197150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046338972 0.004123193 -0.051349989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011335070 -0.001876873 0.003645731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013354408 0.000863410 0.000275455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004782142 -0.004976407 -0.004610792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007604087 0.003879937 -0.001711092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005122142 0.011372288 -0.003407238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003280044 -0.013845652 -0.000578567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013751423 0.000054262 -0.000267264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003504476 0.001481032 0.001715533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002634395 -0.027895953 -0.053129551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035312607 -0.008109260 0.046380519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014129435 -0.003154514 -0.001206349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000780003 -0.005506093 -0.000764314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004247886 0.000285717 0.000118681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000743959 0.002095544 0.000094885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000638498 0.001922384 0.001147382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005994411 -0.004860492 -0.000658716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007594106 0.006555427 0.004293703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008146975 0.004389961 0.005788455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007429621 -0.004444680 -0.003973623</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058197150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017231479</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250940278419</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251012401319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072122900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251011301592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001099727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251012910909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001609317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251007828575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005082334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251007401644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000426930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251008030976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000629331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251008031134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251008066836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251008067590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251008067638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251008067657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251008067662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-640.251008068</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.374126703414e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.026271713402e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.834629179361e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   402653184 MDV=   344986347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986347 LenY=   344964590</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-18.771287 -18.733167 -14.042912 -14.039184 -14.029456 -14.007653 -10.042457 -10.013959 -10.003603 -9.999340 -9.967111 -9.963047 -9.911094 -0.983194 -0.947100 -0.937398 -0.864864 -0.836414 -0.820610 -0.764544 -0.684844 -0.653560 -0.601634 -0.570937 -0.542967 -0.526087 -0.507661 -0.487830 -0.471520 -0.431916 -0.428761 -0.413617 -0.399026 -0.391613 -0.377525 -0.375225 -0.363738 -0.351004 -0.345303 -0.307041 -0.282237 -0.270761 -0.259816 -0.251970 -0.224042 -0.221755 -0.207229 -0.127066 -0.099792 -0.027389 -0.010042 0.055539 0.081705 0.084797 0.086309 0.100869 0.109614 0.131790 0.140292 0.152179 0.158442 0.166506 0.171318 0.183234 0.195941 0.208642 0.225153 0.226801 0.237891 0.249105 0.249631 0.262557 0.273288 0.278003 0.294552 0.305671 0.305983 0.328607 0.340423 0.360805 0.362227 0.374543 0.389713 0.396278 0.411731 0.414486 0.422634 0.440117 0.443664 0.465816 0.480645 0.486295 0.500069 0.518134 0.518440 0.555965 0.572412 0.573295 0.650958 0.655713 0.661517 0.680087 0.693032 0.729084 0.751628 0.760058 0.799919 0.819021 0.831574 0.841505 0.864589 0.871655 0.903766 0.930859 0.961192 0.993799 1.010095 1.034216 1.042912 1.047424 1.081099 1.097768 1.118612 1.127752 1.203768 1.237040 1.287201 1.351920 1.367557 1.423982 1.450478 1.673509 1.699152 22.298598 22.425700 22.502255 22.530731 22.578178 22.615367 22.680365 31.429921 31.480566 31.499317 31.524607 41.530178 41.559233</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.374126703414D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1956S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T04:33:23.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.220663 -0.251095 -0.066167 0.004336 -0.611054 -0.588212 0.179594 -0.035803 0.025411 -0.361100 0.105661 0.178197 -0.754599 0.282004 0.248579 0.247785 0.246490 0.365519 0.326459 0.342477 0.336182</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                               size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">1.13252 0.85920 0.97125 0.86366 1.30780 1.02239 1.04584 0.46903 0.22522 0.39606 1.13245 0.85928 0.96237 0.87552 1.02738 1.30746 1.06390 0.20052 0.47760 0.40755 1.15970 0.83033 0.88009 0.75669 0.94498 1.14156 0.85783 -0.04772 0.31619 0.30050 1.15982 0.83021 0.89630 0.75726 1.04498 1.04084 0.82580 0.07241 0.08137 0.27828 1.15916 0.83116 0.82948 0.75573 0.96651 1.04184 1.12613 0.19331 0.23166 0.50608 1.15912 0.83125 0.83086 0.72986 1.02436 0.97572 1.14402 0.21289 0.18646 0.50036 1.17439 0.81389 0.75648 0.48227 0.91441 0.90588 0.76665 -0.01757 -0.15960 0.21696 1.17443 0.81385 0.76351 0.45665 0.85914 0.92190 0.76724 -0.03538 0.00923 0.20813 1.17451 0.81410 0.78742 0.34374 0.92786 0.85548 0.73341 -0.00262 0.17297 0.19892 1.17448 0.81394 0.77745 0.54623 0.87166 0.99703 0.69504 0.09820 0.19133 0.18618 1.17454 0.81402 0.78889 0.23980 0.87629 0.85804 0.75020 0.11638 0.04057 0.16933 1.17456 0.81397 0.79228 0.24033 0.85881 0.88434 0.73521 0.02915 0.11604 0.15880 1.17417 0.81430 0.72769 0.70755 0.86454 0.94474 0.93484 0.13993 0.21019 0.21641 0.50381 0.18505 0.50827 0.25629 0.50337 0.24679 0.50334 0.24684 0.45558 0.14801 0.48945 0.18311 0.46976 0.15356 0.48655 0.17412</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.292984 -0.314021 -0.140160 0.012727 -0.641064 -0.594904 0.146236 0.061290 -0.005779 -0.351543 0.171945 0.196507 -0.734359 0.311145 0.235446 0.249837 0.249818 0.396407 0.327440 0.376683 0.339333</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.51001531e-01 -1.92779582e+00 -8.53912399e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4172 -4.9000 -0.2170</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4681</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.9443 -78.7941 -75.9531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9614 0.0796 0.4570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9528 -3.8970 -1.0559 -1.9614 0.0796 0.4570</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.1080 -110.5943 41.7400 16.7084 -12.2454 10.4662 -2.7296 -5.2538 6.5939 1.3241</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1541.2030 -1143.3259 -133.3470 -27.5817 -75.1097 104.7213 -12.6781 -101.0386 -54.9131 -596.2612 -321.1524 -235.7128 -36.6909 -43.1026 17.6696</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-640.2510081</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.802E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.255E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.6823194,-2.8972888,-0.7850305,-1.4582474,0.0591564,0.3397434</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9510015 -1.9277958 -0.0853912</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="-1.84906913"
                        y3="2.7856636"
                        z3="-0.13655986">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000028354 0.000009900 0.000030775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000142671 0.000064596 -0.000014470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000034682 -0.000023441 0.000005018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000063793 0.000089598 -0.000035243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019219 0.000044474 0.000037830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000101226 0.000104595 0.000013105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021315 0.000094826 0.000004979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000105077 0.000112226 -0.000034291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000065658 -0.000084430 0.000101091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000102174 -0.000078584 0.000005426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000038304 -0.000145385 -0.000076272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000197828 -0.000098720 0.000022049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000123346 -0.000018776 -0.000044105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018770 0.000020285 -0.000011896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018486 0.000004941 0.000000494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009623 0.000004712 0.000010743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000027918 0.000009801 -0.000003297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000025830 0.000002542 0.000011391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004782 -0.000038267 0.000000110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003792 -0.000062606 -0.000010482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000052061 -0.000012287 -0.000012956</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.03516857"
                        y3="-1.77423498"
                        z3="-0.63606198"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.40604434"
                        y3="-0.79321204"
                        z3="-0.10300176"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.96876784"
                        y3="1.52580698"
                        z3="0.22360354"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.85904607"
                        y3="0.7264482"
                        z3="-0.47843287"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.01474499"
                        y3="-2.8904072"
                        z3="-0.50747474"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3846085"
                        y3="0.86081947"
                        z3="-0.14893193"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.06580513"
                        y3="-0.48972524"
                        z3="-0.23808709"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.30848932"
                        y3="0.19592192"
                        z3="0.11892608"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.65358356"
                        y3="1.82012757"
                        z3="0.08859272"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.77020495"
                        y3="1.51734959"
                        z3="-0.25737644"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.76864909"
                        y3="-1.75396523"
                        z3="-0.47796925"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.7626676"
                        y3="-0.16046864"
                        z3="0.26291054"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.35509006"
                        y3="2.87032013"
                        z3="0.16583918"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.91206077"
                        y3="-1.24507975"
                        z3="0.15776494"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.36047524"
                        y3="0.37133264"
                        z3="-0.49851591"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.13865474"
                        y3="0.17099315"
                        z3="1.24723049"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.76136001"
                        y3="-0.30853431"
                        z3="-0.57285499"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.76151879"
                        y3="1.19835855"
                        z3="-0.54526561"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.99658306"
                        y3="-2.78195619"
                        z3="-0.37060604"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.46795259"
                        y3="-3.78945722"
                        z3="-0.65942601"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N4O2/c1-3-10-2-4(6(8)12)5(11-3)7(9)13/h2H,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,7,8,11,12,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1,13.1/rA:21O1O1N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s3s7;s3s4;s4s7;s1s5s7;s2s6s8;s9;s10;s13;s13;s13;s5;s5;s6;s6;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295768</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.84907"
                        y3="2.78566"
                        z3="-0.13656"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.03517"
                        y3="-1.77424"
                        z3="-0.63606"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.40604"
                        y3="-0.79321"
                        z3="-0.1030"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.96877"
                        y3="1.52581"
                        z3="0.2236"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.85905"
                        y3="0.72645"
                        z3="-0.47843"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.01475"
                        y3="-2.89041"
                        z3="-0.50748"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.38461"
                        y3="0.86082"
                        z3="-0.14893"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.06581"
                        y3="-0.48973"
                        z3="-0.23809"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.30849"
                        y3="0.19592"
                        z3="0.11893"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.65358"
                        y3="1.82013"
                        z3="0.08859"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.77021"
                        y3="1.51735"
                        z3="-0.25738"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.76865"
                        y3="-1.75397"
                        z3="-0.47797"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.76267"
                        y3="-0.16047"
                        z3="0.26291"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.35509"
                        y3="2.87032"
                        z3="0.16584"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.91206"
                        y3="-1.24508"
                        z3="0.15777"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.36048"
                        y3="0.37133"
                        z3="-0.49852"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.13865"
                        y3="0.17099"
                        z3="1.24723"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.76136"
                        y3="-0.30853"
                        z3="-0.57286"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.76152"
                        y3="1.19836"
                        z3="-0.54527"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.99658"
                        y3="-2.78196"
                        z3="-0.37061"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.46795"
                        y3="-3.78946"
                        z3="-0.65943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="C7H8N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N4O2/c1-3-10-2-4(6(8)12)5(11-3)7(9)13/h2H,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,7,8,11,12,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1,13.1/rA:21O1O1N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s3s7;s3s4;s4s7;s1s5s7;s2s6s8;s9;s10;s13;s13;s13;s5;s5;s6;s6;/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-22044.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=000295768-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=3GB</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">000295768</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000257 0.000073 0.016549 0.004918</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">-1.180554e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">765.1450887655</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.849069"
                                 y3="2.785664"
                                 z3="-0.13656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.035169"
                                 y3="-1.774235"
                                 z3="-0.636062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.406044"
                                 y3="-0.793212"
                                 z3="-0.103002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.968768"
                                 y3="1.525807"
                                 z3="0.223604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.859046"
                                 y3="0.726448"
                                 z3="-0.478433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.014745"
                                 y3="-2.890407"
                                 z3="-0.507475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.384608"
                                 y3="0.860819"
                                 z3="-0.148932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.065805"
                                 y3="-0.489725"
                                 z3="-0.238087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.308489"
                                 y3="0.195922"
                                 z3="0.118926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.653584"
                                 y3="1.820128"
                                 z3="0.088593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.770205"
                                 y3="1.51735"
                                 z3="-0.257376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.768649"
                                 y3="-1.753965"
                                 z3="-0.477969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.762668"
                                 y3="-0.160469"
                                 z3="0.262911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.35509"
                                 y3="2.87032"
                                 z3="0.165839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.912061"
                                 y3="-1.24508"
                                 z3="0.157765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.360475"
                                 y3="0.371333"
                                 z3="-0.498516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.138655"
                                 y3="0.170993"
                                 z3="1.24723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.76136"
                                 y3="-0.308534"
                                 z3="-0.572855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.761519"
                                 y3="1.198359"
                                 z3="-0.545266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.996583"
                                 y3="-2.781956"
                                 z3="-0.370606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.467953"
                                 y3="-3.789457"
                                 z3="-0.659426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O2/c1-3-10-2-4(6(8)12)5(11-3)7(9)13/h2H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,7,8,11,12,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1,13.1/rA:21O1O1N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s3s7;s3s4;s4s7;s1s5s7;s2s6s8;s9;s10;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 4.590949 0.000000 4.837896 3.617804 0.000000 4.036439 5.259355 2.408564 0.000000 2.318901 2.637619 4.543271 4.943644 0.000000 5.976630 2.311815 2.565242 4.896095 4.601362 0.000000 2.418642 3.147246 2.438106 2.473736 2.499894 3.786429 0.000000 3.795421 2.494482 1.380794 2.810124 3.176727 2.417092 1.426461 0.000000 4.904827 4.828964 1.357220 1.376576 5.228930 3.913467 2.786863 2.372172 0.000000 2.691881 4.546863 2.726252 1.354460 3.722395 4.794904 1.433365 2.405748 2.318982 0.000000 1.276494 3.323874 3.930787 3.769792 1.363806 4.751054 1.537099 2.720231 4.303896 2.467007 0.000000 4.678899 1.276510 2.406852 4.329268 3.243795 1.364090 2.663240 1.533675 3.691493 3.888172 3.428305 0.000000 6.350659 6.085007 2.467374 2.462346 6.721853 4.723865 4.290984 3.745157 1.504122 3.690468 5.805037 4.860141 0.000000 2.226416 5.284721 3.820765 2.101192 3.916879 5.811721 2.164331 3.396578 3.312155 1.094518 2.554705 4.802217 4.561435 0.000000 7.037339 6.023264 2.559747 3.385046 7.080929 4.309229 4.794814 3.939663 2.156256 4.474143 6.331786 4.751018 1.099889 5.439543 0.000000 6.672214 6.747343 3.200197 2.752186 7.228277 5.457250 4.783055 4.387874 2.150035 4.023027 6.241534 5.552047 1.104517 4.767537 1.801269 0.000000 6.678639 6.741424 3.196870 2.755311 7.228711 5.449944 4.783831 4.385296 2.150163 4.025892 6.244289 5.546477 1.104589 4.771911 1.800984 1.771149 0.000000 3.255256 1.636957 4.221721 5.135491 1.043861 3.770177 2.682545 2.852676 5.141635 4.078058 2.101373 2.463569 6.579010 4.512543 6.778309 7.154598 7.152123 0.000000 2.518738 3.438727 5.555687 5.790904 1.020600 5.545967 3.416803 4.194329 6.187974 4.503500 2.037147 4.204523 7.688495 4.499733 8.083840 8.164125 8.165860 1.808813 0.000000 6.257068 3.205852 2.048017 4.455901 5.214058 1.026294 3.902132 2.477546 3.290668 4.637638 5.113900 2.045565 3.863258 5.713800 3.337840 4.612522 4.605423 4.503427 6.205880 0.000000 6.738923 2.553004 3.577563 5.913492 5.113070 1.018223 4.678955 3.369073 4.919117 5.769300 5.479024 2.065568 5.649638 6.760998 5.130904 6.375875 6.367208 4.169417 5.978204 1.800928 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.28628"
                                 y3="-2.380979"
                                 z3="-0.006186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.760293"
                                 y3="2.179726"
                                 z3="0.005025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.505652"
                                 y3="0.623431"
                                 z3="-0.002335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.704682"
                                 y3="-1.776884"
                                 z3="0.005097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.968723"
                                 y3="-0.16478"
                                 z3="-0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.420216"
                                 y3="2.947714"
                                 z3="-0.002798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.530668"
                                 y3="-0.717371"
                                 z3="0.001628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.126894"
                                 y3="0.548488"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.248643"
                                 y3="-0.512353"
                                 z3="-0.000396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.352022"
                                 y3="-1.846698"
                                 z3="0.005144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.010012"
                                 y3="-1.134748"
                                 z3="-0.001509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.505417"
                                 y3="1.94575"
                                 z3="0.000661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.748867"
                                 y3="-0.404149"
                                 z3="-0.002406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.107735"
                                 y3="-2.839967"
                                 z3="0.007912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.065256"
                                 y3="0.649221"
                                 z3="-0.010447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.165132"
                                 y3="-0.922697"
                                 z3="-0.88433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.166652"
                                 y3="-0.909069"
                                 z3="0.886766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.710165"
                                 y3="0.846546"
                                 z3="0.003558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.939249"
                                 y3="-0.480524"
                                 z3="-0.003172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.407968"
                                 y3="2.669114"
                                 z3="-0.005523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.109966"
                                 y3="3.917519"
                                 z3="-0.001311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O2/c1-3-10-2-4(6(8)12)5(11-3)7(9)13/h2H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,7,8,11,12,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1,13.1/rA:21O1O1N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s3s7;s3s4;s4s7;s1s5s7;s2s6s8;s9;s10;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0304167 0.7267135 0.4273002</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4171 LenP2D= 14612.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 146 RedAO= T EigKep= 1.40D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-639.966530001431</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.905377008586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061152992846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.840253049885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065123958701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.884537449267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044284399383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.219606546476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.335069097208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.234848648356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015242101881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.246819220746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011970572390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250737184933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003917964186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250996602006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259417074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251030745371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034143364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.251035367299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004621928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250991933390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043433909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250990750861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001182528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250992204377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001453515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250992200272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250992228632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250992233700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250992233969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250992233992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.250992234021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-640.250992234</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.374127315228e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.026271838873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.834630263511e+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=59255266.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84532 IEndB=       84532 NGot=   402653184 MDV=   344986107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986107 LenY=   344964350</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652824 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=59177118.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 3.08D+02 9.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.74D+02 3.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 5.94D-01 8.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 5.14D-04 3.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 9.98D-08 3.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 1.38D-11 4.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 2.31D-15 4.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 318 with 66 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 109.45 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">150.695 -1.232 127.818 0.032 -0.037 49.845</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">291.020 -3.382 280.228 0.185 -0.075 76.004</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">PT717.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T04:36:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.77128 -18.73317 -14.04291 -14.03918 -14.02945 -14.00766 -10.04245 -10.01396 -10.00360 -9.99933 -9.96711 -9.96305 -9.91109 -0.98319 -0.94710 -0.93740 -0.86486 -0.83641 -0.82061 -0.76454 -0.68484 -0.65356 -0.60163 -0.57094 -0.54297 -0.52609 -0.50766 -0.48783 -0.47152 -0.43191 -0.42876 -0.41362 -0.39902 -0.39161 -0.37752 -0.37522 -0.36374 -0.35100 -0.34530 -0.30704 -0.28224 -0.27076 -0.25981 -0.25196 -0.22404 -0.22175 -0.20723</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.12707 -0.09979 -0.02739 -0.01004 0.05554 0.08171 0.08480 0.08631 0.10087 0.10964 0.13179 0.14029 0.15219 0.15845 0.16650 0.17132 0.18324 0.19595 0.20864 0.22515 0.22680 0.23793 0.24912 0.24961 0.26257 0.27328 0.27803 0.29457 0.30569 0.30600 0.32861 0.34042 0.36081 0.36228 0.37458 0.38971 0.39627 0.41175 0.41449 0.42266 0.44019 0.44367 0.46581 0.48064 0.48634 0.50008 0.51813 0.51844 0.55598 0.57241 0.57329 0.65097 0.65572 0.66152 0.68006 0.69302 0.72908 0.75163 0.76002 0.79991 0.81904 0.83156 0.84150 0.86457 0.87164 0.90375 0.93085 0.96116 0.99377 1.01009 1.03418 1.04290 1.04741 1.08110 1.09771 1.11862 1.12776 1.20376 1.23705 1.28716 1.35189 1.36750 1.42401 1.45049 1.67354 1.69916 22.29860 22.42570 22.50226 22.53073 22.57818 22.61537 22.68036 31.42992 31.48056 31.49932 31.52461 41.53018 41.55923</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N N N C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.292996 -0.314085 -0.140181 0.012687 -0.641114 -0.594904 0.146182 0.061303 -0.005716 -0.351484 0.171918 0.196638 -0.734367 0.311140 0.235458 0.249842 0.249819 0.396440 0.327436 0.376663 0.339323</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.292996 -0.314085 -0.140181 0.012687 0.082762 0.121082 0.146182 0.061303 -0.005716 -0.040344 0.171918 0.196638 0.000751</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.24501135e+00 1.75428238e+00 2.46750267e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.50694665e+02 -1.23150645e+00 1.27818447e+02 3.24405922e-02 -3.73472364e-02 4.98451061e+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">-7.6684 -0.0007 -0.0006 -0.0003 2.8219 5.1064 29.8036 56.8555 65.0020</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">29.7225 56.8384 64.9967 95.4312 163.1941 211.8197 277.1465 277.9866 310.2195 371.1832 374.9864 420.4675 440.0328 493.0172 545.8844 576.4873 627.1446 627.4564 640.3877 699.8218 718.9930 724.2220 733.6803 769.6511 819.0312 883.4132 933.0846 991.7565 1002.7162 1044.9855 1054.7694 1083.5150 1135.1388 1159.5970 1239.1967 1250.4180 1298.1745 1360.4868 1370.3997 1393.5572 1418.0049 1452.0926 1453.3384 1487.0447 1519.2020 1531.4996 1582.6859 1620.8584 1666.9878 3000.7154 3082.2088 3115.5074 3132.0134 3160.8266 3441.1790 3592.5065 3652.3188</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">7.4184 1.0473 3.9067 7.6908 5.8987 3.7518 6.9103 5.2183 5.6776 6.4879 3.3450 3.7638 5.7085 3.0532 3.8220 4.1574 1.3643 5.1569 1.4503 4.9292 5.6517 3.7323 4.5013 1.1264 7.0285 5.3304 1.0709 1.4725 1.7018 8.2784 1.6253 2.1343 2.2368 3.0378 4.7102 4.2056 2.2995 3.0172 3.5283 1.3375 3.1619 1.3942 1.0464 2.6066 1.8603 4.8122 2.3245 5.0548 1.8921 1.0378 1.0966 1.0755 1.1002 1.0930 1.0505 1.0843 1.0988</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0039 0.0020 0.0097 0.0413 0.0926 0.0992 0.3127 0.2376 0.3219 0.5267 0.2771 0.3921 0.6512 0.4373 0.6710 0.8140 0.3162 1.1962 0.3504 1.4223 1.7214 1.1534 1.4276 0.3931 2.7779 2.4510 0.5493 0.8533 1.0081 5.3262 1.0654 1.4763 1.6981 2.4067 4.2616 3.8743 2.2833 3.2904 3.9040 1.5303 3.7459 1.7320 1.3022 3.3960 2.5296 6.6500 3.4306 7.8244 3.0979 5.5056 6.1378 6.1505 6.3586 6.4340 7.3293 8.2451 8.6360</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.0320 0.8534 0.4766 8.5148 0.8675 7.2397 16.3828 1.3643 4.2063 4.6797 27.1437 15.0090 8.4995 1.3482 20.4601 9.3700 175.1154 28.3570 28.7524 8.5093 3.6887 0.1327 76.4387 107.4376 2.9390 3.3079 178.8016 3.7088 4.4383 0.7916 15.6785 17.3694 2.2066 1.8973 2.1124 6.8467 21.1517 157.0995 102.9832 11.9811 90.4478 20.3759 16.1192 28.8855 127.3400 202.9814 418.9174 306.0847 39.0539 3.7125 7.7475 599.5597 16.0140 2.5726 72.3523 73.9791 108.6527</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.41 0.00 0.00 -0.27 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 -0.22 0.00 0.00 0.31 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 0.13 -0.02 0.10 -0.03 0.02 -0.10 -0.03 0.00 0.00 -0.39 0.00 0.00 -0.14 0.00 0.00 0.43 0.00 0.00 0.32 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.49 0.07 0.49 -0.36 -0.07 -0.50 -0.35 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.19 0.00 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.23 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 0.00 -0.37 0.00 0.00 0.50 -0.13 0.17 0.22 0.13 -0.17 0.22 0.00 0.00 0.18 0.00 0.00 0.34 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 0.23 0.00 0.00 0.42 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.38 0.00 0.00 -0.28 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.20 -0.06 0.06 0.10 0.06 -0.06 0.10 0.00 0.00 -0.18 0.00 0.00 -0.41 0.00 0.00 -0.40 0.00 0.00 -0.25 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 0.40 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 0.15 0.00 0.00 0.31 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.20 0.00 0.00 -0.16 0.00 0.00 -0.42 0.18 -0.15 -0.20 -0.18 0.15 -0.20 0.00 0.00 -0.04 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 -0.43 -0.13 0.02 0.00 0.04 -0.14 0.00 -0.10 0.05 0.00 0.05 0.02 0.00 0.08 -0.06 0.00 0.15 0.15 0.00 -0.02 0.11 0.00 -0.08 0.08 0.00 -0.02 -0.02 0.00 0.04 0.08 0.00 -0.02 0.05 0.00 0.01 0.02 0.00 -0.04 -0.28 0.00 0.09 0.10 0.00 -0.28 -0.35 0.00 0.07 -0.38 0.00 0.07 -0.38 0.00 0.14 -0.05 0.00 0.05 -0.16 0.00 0.10 0.33 0.00 0.29 0.10 0.00 0.25 0.21 0.00 0.06 -0.27 0.00 -0.08 -0.02 0.00 -0.10 -0.02 0.01 -0.07 0.25 0.00 0.23 -0.03 0.00 -0.06 -0.07 -0.01 -0.09 -0.09 0.00 -0.11 -0.01 0.00 -0.08 -0.07 0.00 0.03 0.15 0.00 0.04 -0.18 0.00 -0.11 0.08 0.00 -0.12 -0.08 0.00 -0.02 0.11 -0.01 -0.15 0.12 -0.01 -0.17 0.12 0.00 -0.15 0.24 0.00 -0.06 0.28 0.01 0.17 0.21 0.00 0.45 -0.10 0.00 0.00 -0.01 0.12 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 0.22 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.37 0.00 0.00 -0.10 0.00 0.00 0.21 0.00 0.00 -0.16 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 -0.35 0.27 -0.10 -0.20 -0.27 0.10 -0.20 0.00 0.00 0.01 0.00 -0.01 0.48 0.00 0.00 0.03 -0.01 0.00 0.08 0.04 0.01 0.00 -0.15 -0.24 0.00 -0.07 0.00 0.00 0.04 0.05 0.00 0.32 -0.11 0.00 -0.15 -0.02 0.00 0.08 0.09 0.00 -0.09 0.01 0.00 -0.05 0.01 0.00 0.07 0.10 0.00 0.16 0.03 0.00 -0.17 -0.05 0.00 -0.05 0.18 0.00 0.06 0.09 0.00 0.15 0.24 0.00 -0.15 0.27 -0.01 -0.14 0.27 0.00 0.39 -0.11 0.00 0.27 -0.26 0.00 -0.15 -0.03 0.00 -0.16 -0.02 0.00 0.38 -0.16 0.00 -0.03 0.09 0.00 -0.03 0.10 0.00 -0.11 0.16 0.00 0.03 -0.08 0.00 -0.02 0.09 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 -0.12 0.15 0.00 -0.11 0.04 0.00 0.15 -0.21 0.00 -0.03 0.07 0.00 -0.17 -0.14 0.00 -0.25 -0.03 0.00 -0.50 -0.24 0.00 -0.01 -0.28 0.01 -0.01 -0.28 0.00 -0.07 -0.11 0.00 0.08 0.06 0.00 -0.03 0.13 0.00 0.02 0.08 0.00 0.06 -0.08 0.00 -0.10 0.01 0.00 -0.01 -0.07 0.00 0.03 -0.13 0.00 -0.07 -0.03 0.00 0.07 0.27 0.00 0.00 -0.02 0.00 -0.04 0.02 0.00 0.03 -0.12 0.00 0.05 -0.05 0.00 0.00 -0.08 0.00 -0.11 0.08 0.00 0.05 0.10 0.00 0.10 -0.02 0.00 0.31 0.17 0.00 -0.07 0.21 -0.01 -0.07 0.21 0.00 -0.14 -0.05 0.00 -0.04 0.06 0.00 -0.01 0.62 0.00 0.36 0.18 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.22 0.00 0.00 -0.20 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 0.27 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.75 0.00 0.00 0.10 -0.11 0.02 0.06 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               <property>
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