<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000199387</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.12814"
                        y3="-2.18697"
                        z3="-0.18001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.37645"
                        y3="-1.22144"
                        z3="0.43698"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.35284"
                        y3="1.31492"
                        z3="1.00123"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.68465"
                        y3="-0.6102"
                        z3="0.74007"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.26853"
                        y3="1.45911"
                        z3="-0.44653"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.75739"
                        y3="-0.44828"
                        z3="-0.57026"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.12959"
                        y3="-2.46905"
                        z3="0.50699"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.11215"
                        y3="2.32607"
                        z3="-0.77757"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.27742"
                        y3="1.4287"
                        z3="-0.46625"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.77563"
                        y3="2.56907"
                        z3="0.4568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.09571"
                        y3="0.02611"
                        z3="-0.51395"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5137"
                        y3="1.95962"
                        z3="-0.11665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15281"
                        y3="-0.81387"
                        z3="-0.19918"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.42942"
                        y3="-0.26072"
                        z3="0.15735"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.59908"
                        y3="1.11494"
                        z3="0.19305"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.44114"
                        y3="0.71497"
                        z3="0.39487"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.86306"
                        y3="-2.82724"
                        z3="-0.4872"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.70226"
                        y3="-0.75404"
                        z3="0.78469"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.85707"
                        y3="-1.14368"
                        z3="0.23824"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.39541"
                        y3="0.82793"
                        z3="-0.87681"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.50216"
                        y3="1.89684"
                        z3="-1.59913"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.46083"
                        y3="3.30382"
                        z3="-1.16913"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1864"
                        y3="3.03931"
                        z3="1.27678"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.60146"
                        y3="3.27364"
                        z3="0.1926"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.12918"
                        y3="-0.37833"
                        z3="-0.80462"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.66308"
                        y3="3.03615"
                        z3="-0.07849"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.68721"
                        y3="0.68985"
                        z3="1.47131"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.55512"
                        y3="1.55764"
                        z3="0.45727"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.08879"
                        y3="-2.51174"
                        z3="0.21977"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.5770"
                        y3="-2.62198"
                        z3="-1.52242"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.11617"
                        y3="-3.88631"
                        z3="-0.34997"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.14102"
                        y3="-0.19409"
                        z3="-0.04567"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.67124"
                        y3="-0.16551"
                        z3="1.70556"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.23298"
                        y3="-1.70256"
                        z3="0.94236"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.07541"
                        y3="1.40147"
                        z3="-1.53052"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.59442"
                        y3="-2.95079"
                        z3="1.21347"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.0379"
                        y3="-2.84114"
                        z3="0.26899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 N 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.17139999999984</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/C13H17N5O2/c1-19-10-4-3-9(7-11(10)20-2)5-6-15-13-17-8-16-12(14)18-13/h3-4,7-8,15H,5-6,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,12,15,8,10,11,20,9,14,13,19,16,7,3,6,5,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:37OONN2N2N2NCC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s1s11;s2s13;s12s14;s3s4s5;s1;s2;s4s6s7;s5s6;s8;s8;s10;s10;s11;s12;s3;s15;s17;s17;s17;s18;s18;s18;s20;s7;s7;/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-28946.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=000199387.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">000199387</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 17 17 17 18 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">13 17 14 18 10 16 27 16 19 16 20 19 20 19 36 37 9 10 21 22 11 12 23 24 13 25 15 26 14 15 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3735 1.4508 1.3777 1.4482 1.4841 1.3828 1.027 1.3909 1.3824 1.3951 1.3614 1.3956 1.3615 1.3795 1.0088 1.01 1.5033 1.5398 1.112 1.1095 1.4151 1.3901 1.1139 1.1172 1.3864 1.0873 1.4098 1.0875 1.4362 1.3865 1.0862 1.0949 1.0935 1.0975 1.0934 1.0933 1.0983 1.1039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">13 14 10 10 16 16 16 19 19 19 36 9 9 9 10 10 21 8 8 11 3 3 3 8 8 23 9 9 13 9 9 15 1 1 11 2 2 13 12 12 14 3 3 4 1 1 1 29 29 30 2 2 2 32 32 33 4 4 6 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">17 18 16 27 27 19 20 20 36 37 37 10 21 22 21 22 22 11 12 12 8 23 24 23 24 24 13 25 25 15 26 26 11 14 14 13 15 15 14 28 28 4 5 5 29 30 31 30 31 31 32 33 34 33 34 34 6 7 7 6 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">116.9957 116.9359 120.7907 115.4786 116.5359 115.2178 115.7363 115.2121 119.3699 119.057 117.7881 112.0309 110.5349 110.8259 109.5528 108.9692 104.6577 119.0205 120.8931 120.0798 112.6417 107.0046 109.4019 110.5956 109.642 107.3901 119.6662 119.4604 120.8718 120.7379 120.5997 118.6623 126.5258 113.424 120.0496 113.1296 127.0512 119.8191 119.6428 119.1363 121.2208 116.2531 119.9885 123.646 110.6557 110.2271 101.437 111.8516 111.1256 111.0915 110.5072 110.4872 101.4278 112.0463 110.9404 110.9583 124.4107 117.8768 117.6539 125.6964 117.1393 117.1643</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">17 17 13 13 13 18 18 14 14 14 16 16 16 27 27 27 10 10 27 27 19 19 16 16 20 20 16 16 20 20 19 19 36 36 37 37 10 10 21 21 22 22 9 9 9 21 21 21 22 22 22 8 8 12 12 8 8 11 11 9 9 25 25 9 9 26 26 1 1 11 11 2 2 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">13 13 17 17 17 14 14 18 18 18 10 10 10 10 10 10 16 16 16 16 16 16 19 19 16 16 20 20 19 19 20 20 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">11 14 29 30 31 13 15 32 33 34 8 23 24 8 23 24 4 5 4 5 3 5 6 7 3 4 6 35 4 7 5 35 4 6 4 6 11 12 11 12 11 12 3 23 24 3 23 24 3 23 24 13 25 13 25 15 26 15 26 1 14 1 14 14 28 14 28 2 15 2 15 12 28 12 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">1.6291 -178.1104 59.2342 -65.0171 177.2194 -178.9865 1.1479 61.8371 -62.7431 179.5409 78.1149 -160.1406 -44.0965 -71.207 50.5374 166.5816 -163.2799 20.4354 -14.2659 169.4495 -173.2038 2.9304 -0.577 -177.7221 172.8804 -3.1166 0.9219 -179.0138 -1.3589 175.7921 1.1789 -178.8853 -13.4523 169.2067 -171.0711 11.5878 -84.8637 94.202 37.6234 -143.3109 153.1916 -27.7427 60.3419 -59.3444 -177.5821 -62.702 177.6117 59.374 -176.6574 63.6563 -54.5815 178.5135 -1.9352 -0.5599 178.9913 -179.0958 1.0184 -0.04 -179.9257 -178.9673 0.7565 1.4879 -178.7883 0.4358 -179.6479 -179.6763 0.24 -0.4811 179.3953 179.7607 -0.3628 179.6226 -0.292 -0.2351 179.8504</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">185</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11935 NPrTT= 61197 LenC2= 10369 LenP2D= 33048.</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= 234 RedAO= T EigKep= 4.57D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 14 out of a maximum of 185</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="105">0.00045 0.00301 0.00504 0.00657 0.00864 0.01056 0.01468 0.01552 0.01745 0.01826 0.01873 0.01891 0.01959 0.01983 0.01988 0.02002 0.02014 0.02079 0.02081 0.02121 0.02163 0.02196 0.02245 0.04102 0.04300 0.04604 0.05094 0.05314 0.05444 0.05654 0.09373 0.09490 0.09896 0.10002 0.10580 0.10608 0.12632 0.12904 0.15108 0.15888 0.15971 0.15995 0.16000 0.16000 0.16001 0.16002 0.16013 0.16025 0.16058 0.16175 0.16773 0.21687 0.22022 0.22265 0.22567 0.23406 0.23440 0.24603 0.24797 0.24975 0.24996 0.25020 0.25089 0.25277 0.25514 0.26446 0.26755 0.30363 0.32023 0.32124 0.32362 0.32427 0.32678 0.33283 0.33885 0.33969 0.34011 0.34284 0.34420 0.34428 0.34837 0.35139 0.35234 0.35613 0.37918 0.38374 0.39752 0.41043 0.42267 0.43247 0.43688 0.45079 0.45949 0.46031 0.46267 0.46643 0.46874 0.47733 0.48547 0.48992 0.49225 0.50345 0.51440 0.52142 0.53275</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.57916763D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00035919 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000008 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">2.64477 2.76920 2.64728 2.76556 2.77533 2.58515 1.93163 2.60510 2.58421 2.61767 2.57168 2.62303 2.57065 2.58889 1.92127 1.92161 2.87326 2.94932 2.09039 2.09175 2.68905 2.66579 2.08945 2.08268 2.66644 2.06851 2.67728 2.07184 2.70814 2.66720 2.06769 2.09411 2.09322 2.07829 2.09372 2.09390 2.07829 2.06923 2.04317 2.04119 2.17044 2.08326 2.01693 2.00154 1.98986 1.98178 2.08654 2.07179 2.12428 1.97425 1.93640 1.92356 1.88134 1.87415 1.86999 2.09543 2.12078 2.06625 1.97369 1.89020 1.87545 1.91278 1.90926 1.90099 2.11956 2.07316 2.09039 2.11009 2.09015 2.08293 2.17532 2.02118 2.08669 2.02229 2.18268 2.07820 2.10553 2.08194 2.09571 2.03377 2.06899 2.18041 1.94645 1.94342 1.83062 1.90972 1.91766 1.91461 1.94460 1.94494 1.83187 1.91088 1.91501 1.91510 2.19191 2.05704 2.03423 2.22069 2.03133 2.03116 0.00726 -3.13383 1.04268 -1.09605 3.11751 -3.13024 0.00686 1.07029 -1.06970 -3.14144 1.63561 -2.52416 -0.47314 -1.32857 0.79484 2.84586 -3.03111 0.11750 -0.06085 3.08776 -3.11164 0.02243 -0.01374 3.13168 3.11752 -0.01641 0.00052 3.14131 0.00027 3.13807 0.00693 -3.13385 -0.02921 3.11586 -3.13480 0.01028 -1.44185 1.65822 0.67483 -2.50828 2.74316 -0.43996 1.05572 -1.05496 -3.13802 -1.09176 3.08075 0.99769 -3.10132 1.07120 -1.01187 3.09136 -0.06275 -0.01000 3.11908 -3.09727 0.05117 0.00347 -3.13127 -3.13196 0.00912 0.02227 -3.11984 0.00385 -3.13420 3.13862 0.00056 -0.00630 3.13951 3.13576 -0.00162 3.14145 -0.00371 -0.00477 3.13325</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">-0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">-0.00005 0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00000 0.00004 0.00003 -0.00005 0.00001 0.00003 0.00004 0.00001 -0.00002 -0.00008 0.00002 -0.00004 0.00002 0.00004 -0.00001 0.00005 -0.00005 0.00001 -0.00005 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00053 0.00046 -0.00047 -0.00049 -0.00047 0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00017 -0.00021 -0.00024 -0.00014 -0.00017 -0.00021 -0.00006 -0.00003 -0.00010 -0.00007 0.00009 0.00005 -0.00003 -0.00010 -0.00005 -0.00001 -0.00006 0.00003 -0.00003 0.00004 0.00008 -0.00001 0.00026 0.00020 -0.00021 -0.00027 0.00012 0.00016 0.00016 0.00021 0.00011 0.00015 -0.00009 -0.00007 0.00001 -0.00014 -0.00013 -0.00005 -0.00004 -0.00003 0.00005 0.00003 0.00000 -0.00001 -0.00004 -0.00003 -0.00007 0.00001 -0.00003 -0.00006 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">-0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00003 0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00028 -0.00040 -0.00037 -0.00037 0.00003 0.00006 -0.00004 -0.00001 -0.00003 0.00038 0.00040 0.00039 0.00045 0.00047 0.00046 0.00003 0.00007 -0.00003 0.00001 -0.00003 -0.00008 0.00004 0.00006 0.00001 0.00005 0.00002 0.00002 0.00002 0.00000 -0.00006 -0.00006 -0.00010 -0.00008 0.00013 0.00015 0.00004 0.00000 0.00005 0.00001 0.00003 0.00000 -0.00014 -0.00014 -0.00017 -0.00010 -0.00010 -0.00014 -0.00016 -0.00017 -0.00020 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00001 -0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00007 0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">-0.00005 0.00002 -0.00007 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00007 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00087 0.00074 -0.00086 -0.00086 -0.00085 0.00006 0.00010 -0.00005 -0.00004 -0.00004 0.00021 0.00019 0.00015 0.00031 0.00029 0.00025 -0.00003 0.00004 -0.00013 -0.00006 0.00005 -0.00002 0.00001 -0.00003 -0.00004 0.00004 -0.00004 0.00005 0.00000 0.00003 0.00002 -0.00007 0.00016 0.00012 -0.00008 -0.00012 0.00015 0.00016 0.00021 0.00022 0.00014 0.00015 -0.00022 -0.00021 -0.00016 -0.00025 -0.00023 -0.00019 -0.00021 -0.00020 -0.00015 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 -0.00005 -0.00011 0.00002 -0.00009 0.00004 0.00001 -0.00003 0.00004 0.00000 0.00013 0.00010 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">2.64472 2.76921 2.64721 2.76555 2.77532 2.58513 1.93162 2.60512 2.58423 2.61764 2.57167 2.62300 2.57065 2.58887 1.92127 1.92161 2.87326 2.94928 2.09040 2.09176 2.68908 2.66576 2.08947 2.08268 2.66642 2.06852 2.67732 2.07184 2.70822 2.66717 2.06770 2.09410 2.09322 2.07829 2.09371 2.09390 2.07830 2.06922 2.04319 2.04117 2.17046 2.08321 2.01694 2.00151 1.98986 1.98178 2.08656 2.07183 2.12422 1.97427 1.93639 1.92357 1.88138 1.87414 1.86994 2.09542 2.12078 2.06627 1.97371 1.89019 1.87547 1.91276 1.90928 1.90095 2.11956 2.07314 2.09042 2.11009 2.09015 2.08292 2.17533 2.02118 2.08668 2.02229 2.18268 2.07821 2.10552 2.08193 2.09573 2.03376 2.06898 2.18042 1.94644 1.94341 1.83064 1.90973 1.91767 1.91460 1.94459 1.94493 1.83189 1.91090 1.91501 1.91509 2.19192 2.05703 2.03423 2.22069 2.03133 2.03116 0.00813 -3.13309 1.04182 -1.09691 3.11666 -3.13018 0.00695 1.07025 -1.06975 -3.14148 1.63582 -2.52396 -0.47299 -1.32826 0.79514 2.84611 -3.03114 0.11754 -0.06098 3.08770 -3.11159 0.02241 -0.01374 3.13165 3.11748 -0.01637 0.00049 3.14136 0.00026 3.13811 0.00696 -3.13391 -0.02905 3.11598 -3.13488 0.01016 -1.44170 1.65838 0.67504 -2.50807 2.74330 -0.43980 1.05549 -1.05516 -3.13818 -1.09201 3.08052 0.99750 -3.10153 1.07100 -1.01202 3.09136 -0.06276 -0.01000 3.11906 -3.09729 0.05112 0.00345 -3.13132 -3.13207 0.00914 0.02218 -3.11980 0.00386 -3.13424 3.13866 0.00056 -0.00617 3.13961 3.13577 -0.00164 3.14142 -0.00369 -0.00477 3.13331</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">0.000026 0.000005 0.001854 0.000359</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.820393e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 17 17 17 18 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">13 17 14 18 10 16 27 16 19 16 20 19 20 19 36 37 9 10 21 22 11 12 23 24 13 25 15 26 14 15 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3996 1.4654 1.4009 1.4635 1.4686 1.368 1.0222 1.3786 1.3675 1.3852 1.3609 1.388 1.3603 1.37 1.0167 1.0169 1.5205 1.5607 1.1062 1.1069 1.423 1.4107 1.1057 1.1021 1.411 1.0946 1.4168 1.0964 1.4331 1.4114 1.0942 1.1082 1.1077 1.0998 1.1079 1.108 1.0998 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">13 14 10 10 16 16 16 19 19 19 36 9 9 9 10 10 21 8 8 11 3 3 3 8 8 23 9 9 13 9 9 15 1 1 11 2 2 13 12 12 14 3 3 4 1 1 1 29 29 30 2 2 2 32 32 33 4 4 6 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">17 18 16 27 27 19 20 20 36 37 37 10 21 22 21 22 22 11 12 12 8 23 24 23 24 24 13 25 25 15 26 26 11 14 14 13 15 15 14 28 28 4 5 5 29 30 31 30 31 31 32 33 34 33 34 34 6 7 7 6 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">117.0653 116.9516 124.3572 119.362 115.5614 114.6796 114.0108 113.5476 119.5501 118.7045 121.7121 113.116 110.9477 110.2121 107.7929 107.3807 107.1423 120.0595 121.5116 118.3876 113.084 108.3006 107.4554 109.5939 109.3927 108.9184 121.4421 118.7833 119.7708 120.8992 119.7566 119.343 124.6364 115.8052 119.5584 115.8688 125.0585 119.0722 120.6378 119.2865 120.0754 116.5263 118.5443 124.9281 111.5236 111.3498 104.8868 109.419 109.8737 109.6993 111.4175 111.4371 104.9585 109.4856 109.7221 109.727 125.587 117.8597 116.5529 127.236 116.3868 116.3772</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">17 17 13 13 13 18 18 14 14 14 16 16 16 27 27 27 10 10 27 27 19 19 16 16 20 20 16 16 20 20 19 19 36 36 37 37 10 10 21 21 22 22 9 9 9 21 21 21 22 22 22 8 8 12 12 8 8 11 11 9 9 25 25 9 9 26 26 1 1 11 11 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">13 13 17 17 17 14 14 18 18 18 10 10 10 10 10 10 16 16 16 16 16 16 19 19 16 16 20 20 19 19 20 20 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">11 14 29 30 31 13 15 32 33 34 8 23 24 8 23 24 4 5 4 5 3 5 6 7 3 4 6 35 4 7 5 35 4 6 4 6 11 12 11 12 11 12 3 23 24 3 23 24 3 23 24 13 25 13 25 15 26 15 26 1 14 1 14 14 28 14 28 2 15 2 15 12 28 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">0.4161 -179.5555 59.7411 -62.7989 178.6202 -179.3493 0.3928 61.3232 -61.2895 -179.9911 93.7136 -144.6236 -27.109 -76.1216 45.5412 163.0558 -173.6697 6.7325 -3.4865 176.9158 -178.2839 1.2851 -0.7873 179.432 178.621 -0.9401 0.0301 179.9836 0.0152 179.7984 0.3973 -179.5562 -1.6737 178.5258 -179.6105 0.5889 -82.612 95.0088 38.6652 -143.7141 157.1716 -25.2076 60.488 -60.4445 -179.7952 -62.5535 176.514 57.1633 -177.6925 61.375 -57.9757 177.1217 -3.5952 -0.5727 178.7104 -177.4607 2.932 0.1986 -179.4087 -179.448 0.5226 1.2758 -178.7535 0.2207 -179.5767 179.8296 0.0322 -0.361 179.8805 179.6658 -0.0927 179.992 -0.2123 -0.2735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.128144"
                                 y3="-2.18697"
                                 z3="-0.180013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.376445"
                                 y3="-1.221439"
                                 z3="0.436977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.352838"
                                 y3="1.314915"
                                 z3="1.001229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.684645"
                                 y3="-0.610204"
                                 z3="0.740069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.268527"
                                 y3="1.459108"
                                 z3="-0.446533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.757392"
                                 y3="-0.448278"
                                 z3="-0.570259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.129586"
                                 y3="-2.469055"
                                 z3="0.506988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.11215"
                                 y3="2.326074"
                                 z3="-0.777565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.277423"
                                 y3="1.428703"
                                 z3="-0.466251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.775631"
                                 y3="2.569074"
                                 z3="0.456798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.095713"
                                 y3="0.026108"
                                 z3="-0.513947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.513701"
                                 y3="1.959616"
                                 z3="-0.116653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.152812"
                                 y3="-0.813866"
                                 z3="-0.199176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.42942"
                                 y3="-0.260721"
                                 z3="0.15735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.599084"
                                 y3="1.114944"
                                 z3="0.193046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.441144"
                                 y3="0.71497"
                                 z3="0.394872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.863057"
                                 y3="-2.827242"
                                 z3="-0.487199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.702257"
                                 y3="-0.75404"
                                 z3="0.784686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.857074"
                                 y3="-1.14368"
                                 z3="0.238236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.39541"
                                 y3="0.82793"
                                 z3="-0.876807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.502156"
                                 y3="1.896836"
                                 z3="-1.59913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.460834"
                                 y3="3.303816"
                                 z3="-1.169128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.186397"
                                 y3="3.039309"
                                 z3="1.276781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.60146"
                                 y3="3.273635"
                                 z3="0.192604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.129176"
                                 y3="-0.378332"
                                 z3="-0.804622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.663079"
                                 y3="3.036148"
                                 z3="-0.078492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.687209"
                                 y3="0.68985"
                                 z3="1.471314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.555115"
                                 y3="1.557641"
                                 z3="0.457267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.088786"
                                 y3="-2.511735"
                                 z3="0.219768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.576997"
                                 y3="-2.621981"
                                 z3="-1.522423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.11617"
                                 y3="-3.88631"
                                 z3="-0.349965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.141019"
                                 y3="-0.194088"
                                 z3="-0.045671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.671237"
                                 y3="-0.165514"
                                 z3="1.705555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.232978"
                                 y3="-1.702557"
                                 z3="0.942356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.075413"
                                 y3="1.401468"
                                 z3="-1.530519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.59442"
                                 y3="-2.950791"
                                 z3="1.213471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.037897"
                                 y3="-2.841142"
                                 z3="0.268987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.17139999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N5O2/c1-19-10-4-3-9(7-11(10)20-2)5-6-15-13-17-8-16-12(14)18-13/h3-4,7-8,15H,5-6,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,12,15,8,10,11,20,9,14,13,19,16,7,3,6,5,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:37OONN2N2N2NCC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s1s11;s2s13;s12s14;s3s4s5;s1;s2;s4s6s7;s5s6;s8;s8;s10;s10;s11;s12;s3;s15;s17;s17;s17;s18;s18;s18;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.523447 0.000000 5.076984 6.290958 0.000000 5.147395 7.093974 2.355419 0.000000 6.518357 8.149326 2.405550 2.455808 0.000000 7.112380 9.221675 4.143599 2.457531 2.422839 0.000000 6.301645 8.597326 4.719431 2.365905 4.132927 2.374477 0.000000 4.978842 5.678395 2.516494 4.329781 3.505737 5.608248 6.529599 0.000000 3.725419 4.176483 3.014087 4.616312 4.546094 6.320828 6.736131 1.503347 0.000000 5.608689 6.396270 1.484078 3.719192 2.874467 5.100361 6.052626 1.539758 2.523390 0.000000 2.464780 3.636459 3.154708 4.033430 4.593977 5.872568 5.879787 2.515300 1.415121 3.303173 0.000000 4.164954 3.727658 4.076202 5.861804 5.813217 7.672842 8.008453 2.517646 1.390133 3.394111 2.430429 0.000000 1.373459 2.348478 4.273437 4.932003 5.883750 6.929811 6.535047 3.789203 2.422138 4.522208 1.386397 2.798080 0.000000 2.348950 1.377689 5.105365 6.151706 6.941540 8.221222 7.882738 4.309275 2.806087 5.077387 2.445220 2.417336 1.436248 0.000000 3.633934 2.474364 5.021422 6.539160 6.905910 8.535631 8.525019 3.816757 2.433768 4.617596 2.819977 1.409766 2.442509 1.386548 0.000000 5.443358 7.087381 1.382755 1.390877 1.395087 2.765796 3.605748 3.238761 3.883129 2.493084 3.716159 5.134325 4.877977 5.955830 6.056820 0.000000 1.450778 3.971977 4.927786 4.359775 5.953523 6.103754 5.103253 5.215826 4.276120 5.718099 2.862944 5.077001 2.408341 3.686284 4.846587 4.923724 0.000000 3.969662 1.448151 7.355395 8.388254 9.321421 10.551475 9.984164 6.570923 5.090026 7.287910 4.849260 4.282900 3.683765 2.408880 2.875148 8.284016 5.416061 0.000000 6.089846 8.236284 3.591385 1.382397 2.754959 1.395643 1.379532 5.368965 5.785889 4.829866 5.144345 7.095292 6.034802 7.340242 7.790874 2.341788 5.063623 9.582862 0.000000 7.220242 9.103372 3.608520 2.758484 1.361391 1.361510 3.585479 4.751040 5.719311 4.232362 5.561206 7.042326 6.784828 7.967597 8.070867 2.334327 6.415883 10.355002 2.328169 0.000000 5.060617 6.137599 2.797170 4.064525 3.028679 4.966404 6.054336 1.112019 2.160894 2.180260 2.688946 3.361112 4.044333 4.816385 4.543503 3.022007 5.041538 7.155729 4.886320 4.101431 0.000000 5.822972 6.195927 3.457685 5.372022 4.222940 6.454978 7.563555 1.109451 2.162615 2.170789 3.402309 2.669989 4.556194 4.824725 4.061440 4.191622 6.181964 6.910579 6.356510 5.458807 1.758364 0.000000 5.898588 6.299109 2.100011 4.455137 3.868640 6.038942 6.817873 2.195033 2.788365 1.113863 3.732277 3.224581 4.743132 5.021699 4.382639 3.356218 6.215255 7.021958 5.661258 5.219572 3.110597 2.543883 0.000000 6.623216 7.483365 2.133605 4.069056 2.545607 4.939079 6.282416 2.185305 3.482216 1.117228 4.280232 4.330916 5.563786 6.148387 5.630773 2.700509 6.614883 8.361639 4.960096 3.864100 2.512838 2.471494 1.797985 0.000000 2.767161 4.504630 2.885229 3.218295 3.879278 4.892685 4.922245 2.704595 2.167566 3.331225 1.087317 3.409584 2.156701 3.439598 3.907106 3.039842 2.576140 5.807434 4.190883 4.683178 2.491227 3.714980 4.013987 4.162502 0.000000 5.251421 4.618266 4.500670 6.524115 6.148696 8.212579 8.763010 2.738640 2.157378 3.511327 3.421491 1.087516 3.885556 3.392970 2.154266 5.627169 6.147069 4.934289 7.751366 7.438804 3.691759 2.472047 3.155359 4.279741 4.313537 0.000000 4.350769 5.510306 1.027009 2.492912 3.306523 4.693586 4.770594 2.893728 2.856544 2.137415 2.749659 3.792067 3.621798 4.424559 4.492993 2.058069 4.313819 6.586467 3.863982 4.391297 3.304344 3.888799 2.410106 3.024384 2.643366 4.373950 0.000000 4.507596 2.784891 5.937905 7.562649 7.876290 9.581352 9.572919 4.674959 3.407752 5.425850 3.905933 2.158319 3.438898 2.159532 1.086181 7.047101 5.809519 2.601347 8.837988 9.078774 5.469901 4.738927 5.034767 6.396726 4.992924 2.460248 5.409558 0.000000 2.103397 4.482863 4.163197 3.402713 5.242433 5.326109 4.228354 4.939597 4.172593 5.159265 2.827169 5.097683 2.705268 4.028746 5.047346 4.104002 1.094917 5.909288 4.176329 5.697706 4.805528 5.990667 5.657481 6.027286 2.366942 6.123312 3.524015 6.046844 0.000000 2.096987 4.498508 5.058877 4.450216 5.709718 5.838434 5.127750 5.025350 4.244306 5.717864 2.880706 5.168950 2.739244 4.066141 5.102985 4.890852 1.093458 5.922858 4.994625 6.086340 4.646522 5.937456 6.361487 6.515004 2.397862 6.200895 4.639925 6.100314 1.812659 0.000000 1.985128 4.283714 5.913921 5.134904 6.914361 6.809356 5.500994 6.307504 5.318730 6.775084 3.915906 6.015179 3.246117 4.330518 5.610015 5.863535 1.097508 5.668399 5.709742 7.271804 6.133854 7.266251 7.232370 7.677546 3.672435 7.098384 5.245043 6.489574 1.808195 1.806625 0.000000 4.482498 2.098123 7.715632 8.870337 9.562076 10.913990 10.534051 6.575268 5.144405 7.465091 5.071773 4.219113 4.038995 2.720005 2.869143 8.641411 5.914840 1.093413 10.047099 10.618458 7.135613 6.764761 7.227719 8.486923 6.062360 4.746743 7.050340 2.415904 6.486252 6.247704 6.242932 0.000000 4.493902 2.097797 7.212862 8.423222 9.337572 10.677808 10.138984 6.578552 5.154015 7.113331 5.089040 4.219793 4.053107 2.726123 2.867242 8.264615 5.917057 1.093309 9.690126 10.439967 7.299658 6.888276 6.690786 8.185896 6.087752 4.741569 6.419996 2.402751 6.235068 6.511939 6.230419 1.813368 0.000000 4.282993 1.983330 8.164142 8.986554 10.109586 11.164652 10.399990 7.526788 6.028805 8.222116 5.612539 5.325977 4.329044 3.248856 3.929017 9.021340 5.669620 1.098276 10.130019 11.075890 8.048404 7.927155 7.987835 9.311446 6.485515 6.020103 7.341144 3.698571 6.239231 6.237836 5.711444 1.805584 1.805693 0.000000 8.160391 10.004414 4.502755 3.862404 2.107886 2.108269 4.475150 5.322842 6.441423 4.878612 6.403736 7.739845 7.676419 8.828588 8.848710 3.334334 7.364505 11.232300 3.330259 1.103943 4.600519 5.865114 5.870769 4.306102 5.548185 8.041444 5.364116 9.834773 6.711603 6.938151 8.227394 11.426238 11.332171 11.984565 0.000000 5.939104 8.193186 4.823483 2.555415 4.723243 3.285844 1.008757 6.748940 6.762861 6.243960 5.817495 7.949243 6.292273 7.595143 8.325741 3.929116 4.772488 9.562310 2.070198 4.391990 6.400962 7.825725 6.892019 6.614948 4.955342 8.756078 4.666115 9.344128 3.840081 4.999395 5.050662 10.196255 9.687740 9.910063 5.353969 0.000000 7.209833 9.554135 5.602557 3.276705 4.704762 2.551238 1.010011 7.370100 7.658683 6.890038 6.815811 8.956709 7.485674 8.852485 9.500201 4.405100 5.949224 10.953212 2.068010 3.897143 6.819915 8.370468 7.689760 7.014658 5.823806 9.693725 5.730792 10.555123 5.137491 5.897815 6.272800 11.492348 11.131409 11.348234 4.608619 1.728496 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6271875 0.1765227 0.1448591</array>
                  </module>
               </module>
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                            size="234">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="234">1.13230 0.85935 0.94688 0.89159 1.12414 1.02599 1.29557 0.27996 0.21661 0.45863 1.13230 0.85935 0.94713 0.89114 0.99265 1.16588 1.28612 0.14872 0.35788 0.44806 1.15919 0.83110 0.82773 0.73558 1.00464 0.99668 1.09510 0.18597 0.13606 0.33972 1.15970 0.83041 0.87825 0.73357 0.98372 0.95951 0.99542 0.18916 0.08736 0.32900 1.15972 0.83038 0.88401 0.72986 0.91464 1.10714 0.91611 0.02445 0.31117 0.19979 1.15975 0.83039 0.88740 0.72287 1.05651 0.95441 0.91986 0.29494 0.02956 0.22895 1.15909 0.83131 0.82748 0.72264 1.04908 0.98353 1.11863 0.26244 0.22119 0.39755 1.17423 0.81414 0.72132 0.69155 0.89027 0.91620 0.88215 0.14103 0.20253 0.14039 1.17433 0.81395 0.75208 0.37573 0.90948 0.90564 0.79407 -0.18588 -0.25864 0.16844 1.17435 0.81424 0.73336 0.63603 0.92047 0.80756 0.89327 0.16362 0.12869 0.14444 1.17425 0.81396 0.74202 0.54177 0.92273 0.91914 0.82566 0.22598 0.08698 0.29493 1.17432 0.81402 0.74500 0.55841 0.90490 0.93422 0.80112 0.08213 0.21508 0.24604 1.17436 0.81387 0.77185 0.29984 0.94837 0.77737 0.84228 0.00028 -0.00713 0.18743 1.17435 0.81392 0.77140 0.30887 0.83704 0.89232 0.84030 -0.03138 0.02644 0.18655 1.17427 0.81409 0.74552 0.50783 0.93383 0.90798 0.81717 0.15388 0.00728 0.27880 1.17446 0.81434 0.78489 0.25976 0.85137 0.85768 0.80728 0.04365 0.13401 0.16980 1.17432 0.81426 0.75134 0.68657 0.77676 0.91237 0.96355 0.09119 0.19181 0.18265 1.17432 0.81427 0.75156 0.67939 0.73245 0.96531 0.95560 0.08091 0.21167 0.17531 1.17449 0.81435 0.78611 0.24001 0.85081 0.85094 0.80500 0.21365 0.02168 0.18753 1.17451 0.81422 0.78825 0.45177 0.86421 0.86855 0.81053 0.17102 0.17459 0.18134 0.50929 0.25425 0.51135 0.27472 0.51167 0.26140 0.50422 0.24064 0.51785 0.20394 0.52036 0.24285 0.48818 0.18030 0.51921 0.23597 0.51515 0.25016 0.51724 0.25968 0.51451 0.24296 0.51709 0.26148 0.51737 0.26298 0.51405 0.24042 0.51115 0.24673 0.49390 0.18076 0.49216 0.17595</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6221 -0.7415 1.2881</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2000</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.1836 -105.0727 -118.6920</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.4623 -0.8030 -2.1347</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7992 5.9100 -7.7092 -16.4623 -0.8030 -2.1347</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-135.8653 -46.3847 -4.7076 41.0186 -28.3784 42.8543 1.4746 -10.1902 7.7954 -22.0448</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6413.5801 -1770.1666 -380.8994 -235.7972 52.5770 -245.7902 7.9966 98.8331 35.4582 -1367.3596 -1256.5598 -387.6467 -92.8883 83.4956 -9.4078</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.272718"
                                 y3="-2.261916"
                                 z3="-0.298057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.57451"
                                 y3="-1.205844"
                                 z3="0.494325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.382892"
                                 y3="1.171551"
                                 z3="0.813706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.900044"
                                 y3="-0.604565"
                                 z3="0.812951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.380111"
                                 y3="1.455989"
                                 z3="-0.423797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.009968"
                                 y3="-0.356796"
                                 z3="-0.408851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.509395"
                                 y3="-2.309668"
                                 z3="0.790882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.168559"
                                 y3="2.283723"
                                 z3="-0.843462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.364513"
                                 y3="1.400712"
                                 z3="-0.524406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.81155"
                                 y3="2.446232"
                                 z3="0.3602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.246382"
                                 y3="-0.015155"
                                 z3="-0.603411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.592812"
                                 y3="1.948532"
                                 z3="-0.09875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.318875"
                                 y3="-0.863754"
                                 z3="-0.256113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.560511"
                                 y3="-0.29324"
                                 z3="0.175855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.682284"
                                 y3="1.111156"
                                 z3="0.246287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.580439"
                                 y3="0.666806"
                                 z3="0.386461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.012503"
                                 y3="-2.874888"
                                 z3="-0.726435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.857543"
                                 y3="-0.648413"
                                 z3="0.924262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.120619"
                                 y3="-1.057309"
                                 z3="0.394277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.56139"
                                 y3="0.875653"
                                 z3="-0.769881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.407329"
                                 y3="1.876763"
                                 z3="-1.695742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.507624"
                                 y3="3.296888"
                                 z3="-1.132898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.279909"
                                 y3="2.91072"
                                 z3="1.211177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.649865"
                                 y3="3.097548"
                                 z3="0.064143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.303222"
                                 y3="-0.446639"
                                 z3="-0.953331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.711684"
                                 y3="3.036801"
                                 z3="-0.039006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.807905"
                                 y3="0.533557"
                                 z3="1.367954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.625301"
                                 y3="1.56441"
                                 z3="0.566444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.174357"
                                 y3="-2.589341"
                                 z3="-0.060118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.763946"
                                 y3="-2.598683"
                                 z3="-1.769938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.189043"
                                 y3="-3.958483"
                                 z3="-0.661782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.313155"
                                 y3="-0.023186"
                                 z3="0.131132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.749025"
                                 y3="-0.049647"
                                 z3="1.850254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.495519"
                                 y3="-1.522583"
                                 z3="1.12008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.224318"
                                 y3="1.46613"
                                 z3="-1.410867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.902745"
                                 y3="-2.854058"
                                 z3="1.398567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.417209"
                                 y3="-2.656804"
                                 z3="0.491888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.17139999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N5O2/c1-19-10-4-3-9(7-11(10)20-2)5-6-15-13-17-8-16-12(14)18-13/h3-4,7-8,15H,5-6,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,12,15,8,10,11,20,9,14,13,19,16,7,3,6,5,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:37OONN2N2N2NCC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s1s11;s2s13;s12s14;s3s4s5;s1;s2;s4s6s7;s5s6;s8;s8;s10;s10;s11;s12;s3;s15;s17;s17;s17;s18;s18;s18;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.653564 0.000000 5.136944 6.422200 0.000000 5.544242 7.505466 2.335881 0.000000 6.767061 8.438265 2.366687 2.450693 0.000000 7.528564 9.664307 4.121429 2.450708 2.437796 0.000000 6.869143 9.155529 4.679149 2.344754 4.114717 2.345983 0.000000 5.038629 5.777470 2.527870 4.527939 3.668013 5.829097 6.756742 0.000000 3.780333 4.258642 3.064521 4.898582 4.746012 6.613335 7.071046 1.520464 0.000000 5.666804 6.508863 1.468642 3.724803 2.862296 5.106381 6.039713 1.560713 2.571165 0.000000 2.488884 3.701244 3.213965 4.421124 4.858083 6.268691 6.351206 2.550327 1.422982 3.349934 0.000000 4.227299 3.772129 4.152409 6.125437 6.002006 7.950659 8.328569 2.558115 1.410677 3.471026 2.433850 0.000000 1.399552 2.401681 4.357758 5.333591 6.155304 7.347944 7.057771 3.856870 2.471962 4.597327 1.411020 2.829975 0.000000 2.399726 1.400880 5.195161 6.499353 7.182731 8.590636 8.340721 4.380078 2.860463 5.162714 2.457597 2.457110 1.433088 0.000000 3.696051 2.495211 5.097217 6.825822 7.102489 8.839646 8.893943 3.861183 2.459650 4.689345 2.814992 1.416757 2.451848 1.411424 0.000000 5.709564 7.396740 1.368001 1.378559 1.385209 2.753705 3.569849 3.418204 4.114723 2.509186 4.011170 5.351708 5.172891 6.219109 6.280032 0.000000 1.465396 4.118720 4.948093 4.778295 6.176014 6.535427 5.754397 5.228499 4.294820 5.729072 2.871917 5.114367 2.443863 3.737830 4.895146 5.166369 0.000000 4.116846 1.463471 7.466485 8.758404 9.569746 10.952855 10.500046 6.639790 5.146346 7.373724 4.898736 4.295247 3.736553 2.441847 2.878799 8.556786 5.581792 0.000000 6.542565 8.696973 3.555122 1.367504 2.744861 1.388047 1.369980 5.575978 6.080502 4.819325 5.557532 7.372131 6.475149 7.722128 8.099965 2.311880 5.559544 10.000590 0.000000 7.534719 9.454920 3.563447 2.730654 1.360876 1.360330 3.547528 4.935634 5.954180 4.219609 5.878049 7.265266 7.115303 8.259903 8.309405 2.303239 6.718387 10.665227 2.299105 0.000000 5.124923 6.254405 2.783231 4.320203 3.260725 5.275335 6.366824 1.106185 2.176712 2.171310 2.739945 3.399468 4.124943 4.894440 4.591576 3.243759 5.053085 7.244968 5.173536 4.372146 0.000000 5.891758 6.281880 3.446791 5.533521 4.359612 6.657137 7.765621 1.106906 2.167949 2.166374 3.434494 2.689895 4.621723 4.891010 4.093659 4.331502 6.205717 6.958372 6.535435 5.629303 1.780642 0.000000 5.962369 6.405104 2.097442 4.402377 3.794817 5.972823 6.731838 2.194490 2.827807 1.105691 3.766037 3.300642 4.811784 5.107453 4.457400 3.317792 6.236820 7.100568 5.582440 5.137817 3.087957 2.502803 0.000000 6.651443 7.579386 2.083887 3.978606 2.434452 4.842160 6.159793 2.189229 3.508862 1.102104 4.303812 4.398532 5.616527 6.217551 5.693044 2.622664 6.586593 8.434050 4.845250 3.756247 2.476168 2.475359 1.796489 0.000000 2.757450 4.573402 2.929836 3.661366 4.179395 5.341771 5.447424 2.735888 2.173251 3.367014 1.094611 3.421897 2.173236 3.450873 3.909459 3.369021 2.539873 5.866562 4.664689 5.044458 2.540522 3.753401 4.036953 4.172657 0.000000 5.323175 4.664182 4.579500 6.743654 6.305315 8.442582 9.023160 2.771599 2.174228 3.594623 3.432214 1.096370 3.926291 3.443232 2.175216 5.814161 6.189332 4.940153 7.976830 7.622489 3.717352 2.474293 3.244762 4.363191 4.332555 0.000000 4.481127 5.723560 1.022172 2.445485 3.267644 4.648344 4.702974 2.984446 3.008718 2.161922 2.899563 3.964625 3.790360 4.603016 4.664071 2.030508 4.395208 6.783961 3.801707 4.333130 3.369109 3.952325 2.440135 2.997143 2.753861 4.542386 0.000000 4.574142 2.771658 6.026098 7.835562 8.067153 9.873229 9.924793 4.729460 3.442309 5.511760 3.909051 2.172796 3.448504 2.176511 1.094176 7.263662 5.867811 2.557937 9.132040 9.308890 5.526519 4.779593 5.127310 6.479238 5.003439 2.489264 5.587916 0.000000 2.137041 4.645731 4.163280 3.762117 5.397333 5.655360 4.768642 4.935626 4.189577 5.148366 2.840922 5.142247 2.759533 4.098024 5.108142 4.288453 1.108153 6.085623 4.582621 5.910773 4.791628 5.992462 5.663322 5.973603 2.324996 6.171867 3.571655 6.120223 0.000000 2.134535 4.646212 5.049634 4.906389 5.951947 6.341664 5.869366 5.005070 4.231689 5.698320 2.875438 5.178300 2.778390 4.113630 5.132715 5.147659 1.107687 6.083337 5.560453 6.436639 4.626770 5.935425 6.350606 6.452704 2.347426 6.208742 4.704042 6.140039 1.808642 0.000000 2.045725 4.513867 5.925299 5.490377 7.088746 7.173832 6.107456 6.327680 5.363827 6.787282 3.944177 6.097574 3.319403 4.445166 5.722069 6.058144 1.099784 5.938602 6.142033 7.513191 6.137391 7.302512 7.269920 7.640284 3.633556 7.186117 5.318464 6.619574 1.807246 1.804931 0.000000 4.639100 2.133887 7.818084 9.256669 9.821167 11.340899 11.081104 6.635339 5.190980 7.543999 5.119747 4.216808 4.100096 2.766221 2.867311 8.923974 6.079847 1.107947 10.488198 10.948765 7.218876 6.806236 7.296765 8.552962 6.121656 4.728959 7.249082 2.357712 6.656318 6.406323 6.509363 0.000000 4.646943 2.134202 7.309583 8.728707 9.527822 10.997902 10.557706 6.621354 5.192928 7.175711 5.127910 4.213433 4.106761 2.766323 2.862096 8.487401 6.087360 1.108043 10.027219 10.678293 7.361103 6.897158 6.746869 8.236420 6.137953 4.724501 6.600461 2.348639 6.416891 6.667412 6.510204 1.809509 0.000000 4.515503 2.045034 8.331961 9.445299 10.429934 11.665029 11.037935 7.640280 6.130025 8.349980 5.726796 5.363329 4.446607 3.319204 3.951503 9.365075 5.941532 1.099786 10.651086 11.470776 8.193516 8.009875 8.097461 9.423793 6.618249 6.037289 7.591387 3.651541 6.518276 6.508542 6.104697 1.805399 1.805532 0.000000 8.446433 10.333743 4.448827 3.825623 2.091772 2.091182 4.428934 5.483934 6.648518 4.854874 6.687014 7.941152 7.978821 9.098698 9.066407 3.295361 7.629602 11.520928 3.293090 1.094988 4.842846 6.023628 5.780064 4.196892 5.867003 8.205434 5.300589 10.046612 6.886004 7.246444 8.433194 11.734953 11.547587 12.356888 0.000000 6.431603 8.683209 4.785108 2.531516 4.708574 3.275518 1.016694 6.928131 7.038814 6.223084 6.211344 8.215783 6.738533 7.984548 8.636164 3.894783 5.354973 10.017638 2.069873 4.364255 6.646303 7.980840 6.811220 6.502136 5.386766 8.973266 4.588563 9.640688 4.338272 5.646473 5.602776 10.676369 10.061084 10.486862 5.320103 0.000000 7.740474 10.096521 5.570959 3.263569 4.680097 2.503439 1.016871 7.575801 7.967938 6.875348 7.251306 9.258424 7.976310 9.289013 9.851833 4.370899 6.547753 11.460393 2.061324 3.847433 7.101961 8.555116 7.609635 6.891184 6.300540 9.938706 5.673762 10.893861 5.619152 6.582242 6.831390 12.027782 11.546740 11.983078 4.544916 1.776113 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6376289 0.1602369 0.1350823</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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11935 NPrTT= 61197 LenC2= 10242 LenP2D= 32479.</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= 234 RedAO= T EigKep= 4.96D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37.</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">-928.272070960166</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.337155537374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065084577208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.549103327390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211947790016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.553968979578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004865652189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.578636276278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024667296700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581184248643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002547972365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581317521011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133272368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581340440344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022919333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581344775205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004334861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581309374020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035401185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581309533670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581309643599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581309794447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581309806688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581309807433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581309807515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.581309807547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-928.581309808</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.246147099156e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.197382364522e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.828725200155e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   402653184 MDV=    24466225</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24466225 LenY=    24411028</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=  27495 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">-6.38199548e-01 -2.91713822e-01 5.06762484e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002990139 -0.007319548 0.000885900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002239933 -0.006010379 0.000475194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002859276 0.004812692 -0.015743606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004823856 0.000350497 -0.003061994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009117748 0.004991545 0.003967028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002845116 -0.008289205 0.002356513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001915437 0.011449947 0.001259219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002549281 0.004999393 -0.012312697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008379125 0.003012211 -0.007028644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010631247 0.011157659 0.009359440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005196615 0.003684985 -0.000950322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007375641 0.003522816 0.002424516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016430931 0.002709535 0.004983138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012841070 -0.011167925 -0.003293643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004550662 0.009308162 0.001724420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011602893 -0.008847004 0.005582385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009348478 -0.008714281 0.003531231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001007674 -0.014674512 -0.000029444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007783039 0.010851972 -0.005761827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006522492 -0.005474789 0.005704645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001030995 0.000244899 0.004585402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000170096 -0.000070880 0.003565407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001392607 -0.002352700 -0.004425133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004199844 -0.008719488 0.002969629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003985957 -0.001921126 -0.001721460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000690298 0.005891417 -0.000811446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005995782 -0.001560127 0.000279800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005413907 0.001361480 0.001467484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008216765 0.001101865 0.002521256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006016939 0.000060219 -0.007142897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007148355 -0.003895759 -0.002036039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006201108 0.005946944 -0.004095699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003443783 0.006177666 0.006617974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007627014 0.002958108 0.002041065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003990386 -0.003381465 0.003602763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008619931 -0.002073214 0.004578275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006895847 -0.000121608 -0.006067833</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016430931</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006138852</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592120867854</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592146670926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025803071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592146622693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592146831840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592146887055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592146890596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592146890727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592146890739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592146890700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-928.592146891</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.242841543554e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.147422856508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.803929411145e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   402653184 MDV=    24466225</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24466225 LenY=    24411028</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=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="234">-18.787742 -18.787712 -14.025649 -14.023348 -13.997226 -13.993512 -13.993213 -10.011324 -10.006776 -9.965658 -9.961257 -9.960194 -9.947737 -9.945583 -9.933641 -9.908817 -9.904434 -9.900961 -9.900711 -9.899054 -0.972935 -0.956201 -0.944377 -0.881630 -0.848621 -0.805090 -0.785793 -0.774169 -0.712663 -0.681566 -0.669318 -0.639004 -0.628509 -0.611972 -0.597818 -0.563503 -0.544540 -0.528991 -0.520957 -0.501754 -0.479658 -0.461222 -0.450614 -0.446188 -0.442224 -0.416118 -0.413377 -0.406960 -0.403914 -0.402083 -0.400225 -0.384074 -0.381086 -0.377213 -0.364669 -0.358282 -0.339530 -0.334057 -0.322842 -0.320751 -0.304245 -0.301472 -0.295580 -0.281578 -0.273779 -0.267811 -0.266953 -0.217125 -0.210399 -0.208110 -0.207207 -0.203663 -0.173751 -0.058652 -0.036926 -0.027086 -0.021648 0.030892 0.062964 0.065562 0.068256 0.075991 0.089915 0.095309 0.098558 0.101991 0.106404 0.113698 0.118323 0.128284 0.141112 0.143438 0.148915 0.152478 0.160081 0.163773 0.170410 0.170896 0.176384 0.179777 0.185685 0.190172 0.192840 0.205221 0.213065 0.219525 0.229969 0.233698 0.239760 0.241938 0.252498 0.263433 0.269421 0.269878 0.280353 0.285195 0.294594 0.294760 0.300691 0.304262 0.308409 0.320470 0.325656 0.329498 0.332140 0.339050 0.341479 0.353297 0.359364 0.370269 0.372123 0.373300 0.393296 0.396882 0.399191 0.404967 0.410048 0.419884 0.424813 0.434359 0.443311 0.447909 0.454718 0.458411 0.474424 0.488492 0.500087 0.506742 0.512675 0.533604 0.536602 0.550071 0.556512 0.579871 0.590026 0.595776 0.603594 0.632979 0.641583 0.654647 0.659895 0.663502 0.679108 0.705051 0.715101 0.717589 0.730564 0.742742 0.746407 0.763997 0.781154 0.808189 0.812963 0.844142 0.852083 0.854909 0.864824 0.869342 0.877710 0.894488 0.921699 0.925307 0.941368 0.967230 0.983668 0.990541 1.034363 1.038116 1.047531 1.051457 1.064503 1.076573 1.094460 1.105315 1.116105 1.119631 1.142804 1.147021 1.168067 1.180623 1.187229 1.231433 1.261806 1.298511 1.314821 1.354767 1.373770 1.407871 1.425591 1.466117 1.499565 1.525993 1.788142 1.805630 22.290729 22.395816 22.447236 22.468804 22.514965 22.522036 22.538062 22.574381 22.610602 22.663968 22.684215 22.716888 22.800028 31.443870 31.484177 31.506954 31.525642 31.546688 41.560989 41.570163</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">29.116365 29.116355 22.045231 22.045828 22.045803 22.046165 22.045737 15.958170 15.957682 15.955834 15.955856 15.955699 15.958245 15.958182 15.958795 15.955486 15.954642 15.953345 15.956595 15.954783 2.481285 2.601934 1.805442 1.921484 1.955481 2.051167 2.115830 1.593302 1.601549 1.644823 1.650038 1.654633 1.646567 1.723275 1.763686 1.645383 1.479871 1.462993 1.583037 1.482383 1.483461 1.488501 1.722053 1.595290 1.483925 1.376248 1.178702 1.349037 1.154426 1.245039 1.198674 1.451168 1.458906 1.238436 1.367854 1.289160 1.140798 1.339446 1.338141 1.465782 1.787108 1.582605 1.446685 2.029302 1.742613 2.058329 1.626118 1.775714 1.815421 1.717043 1.779726 1.819441 1.837962 1.799590 1.939090 1.608781 1.650002 1.934276 1.754129 1.475383 1.405184 2.175717 1.274182 1.246705 1.369329 1.410877 1.564484 1.429156 1.238638 1.189873 1.542503 1.640705 1.279005 1.479032 1.707436 1.391539 1.307502 1.199550 1.601051 1.442548 1.394930 1.755677 1.522532 1.862664 1.518616 1.942075 1.198188 1.248079 1.169708 1.230748 1.452701 1.445230 1.422778 1.737182 1.613142 1.627060 2.069327 1.668039 1.462631 2.030252 1.806908 1.445793 1.684680 1.488723 1.684617 1.634693 1.525306 1.645980 2.332307 2.002132 1.973064 1.823116 1.973053 1.995963 2.133362 2.228078 2.539238 2.207695 2.176118 2.163578 1.908772 2.233613 1.830012 1.811203 2.674970 1.883252 2.104964 3.132257 1.969167 2.175727 2.179890 3.627592 2.148515 2.142879 2.120023 2.646934 2.228751 2.541340 2.160241 2.287583 2.169803 2.097829 2.096123 2.144559 2.389270 2.215288 2.439761 2.492383 2.571976 2.614352 2.524425 2.498007 2.684842 2.787659 2.783628 2.808120 2.789109 2.759621 2.770877 2.597147 2.922190 3.033572 2.702034 2.817357 2.778163 2.899496 2.825423 2.758431 2.504498 2.592493 2.678816 2.675894 2.748040 2.769947 2.657388 2.617993 2.746241 2.839093 3.033559 2.781954 2.890789 2.707085 2.835264 3.107480 3.493029 3.007143 3.340604 3.645491 3.556454 3.835941 3.320159 3.606739 5.345444 5.440979 57.409172 57.395371 57.399789 57.399042 57.390753 57.392369 57.410885 57.405414 57.405603 57.391331 57.389436 57.398130 57.385029 80.072104 80.072704 80.074521 80.073873 80.069990 105.842367 105.840342</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.242841543554D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4522.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 12:05:43 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.231023 -0.229210 -0.311766 -0.146091 -0.077254 -0.084648 -0.572943 -0.573812 0.550787 -0.416023 -0.547424 -0.475247 0.191482 0.180184 -0.340660 0.102760 -0.544835 -0.540795 0.055430 -0.298980 0.236458 0.213933 0.226928 0.255142 0.278206 0.236789 0.331515 0.244822 0.234699 0.223086 0.242529 0.221428 0.219652 0.245531 0.242116 0.325335 0.331898</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-13.99351 -13.99321 -10.01132 -10.00678 -9.96566 -9.96126 -9.96019 -9.94774 -9.94558 -9.93364 -9.90882 -9.90443 -9.90096 -9.90071 -9.89905 -0.97293 -0.95620 -0.94438 -0.88163 -0.84862 -0.80509 -0.78579 -0.77417 -0.71266 -0.68157 -0.66932 -0.63900 -0.62851 -0.61197 -0.59782 -0.56350 -0.54454 -0.52899 -0.52096 -0.50175 -0.47966 -0.46122 -0.45061 -0.44619 -0.44222 -0.41612 -0.41338 -0.40696 -0.40391 -0.40208 -0.40022 -0.38407 -0.38109 -0.37721 -0.36467 -0.35828 -0.33953 -0.33406 -0.32284 -0.32075 -0.30425 -0.30147 -0.29558 -0.28158 -0.27378 -0.26781 -0.26695 -0.21712 -0.21040 -0.20811 -0.20721 -0.20366 -0.17375</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.05865 -0.03693 -0.02709 -0.02165 0.03089 0.06296 0.06556 0.06826 0.07599 0.08991 0.09531 0.09856 0.10199 0.10640 0.11370 0.11832 0.12828 0.14111 0.14344 0.14892 0.15248 0.16008 0.16377 0.17041 0.17090 0.17638 0.17978 0.18569 0.19017 0.19284 0.20522 0.21307 0.21952 0.22997 0.23370 0.23976 0.24194 0.25250 0.26343 0.26942 0.26988 0.28035 0.28519 0.29459 0.29476 0.30069 0.30426 0.30841 0.32047 0.32566 0.32950 0.33214 0.33905 0.34148 0.35330 0.35936 0.37027 0.37212 0.37330 0.39330 0.39688 0.39919 0.40497 0.41005 0.41988 0.42481 0.43436 0.44331 0.44791 0.45472 0.45841 0.47442 0.48849 0.50009 0.50674 0.51268 0.53360 0.53660 0.55007 0.55651 0.57987 0.59003 0.59578 0.60359 0.63298 0.64158 0.65465 0.65990 0.66350 0.67911 0.70505 0.71510 0.71759 0.73056 0.74274 0.74641 0.76400 0.78115 0.80819 0.81296 0.84414 0.85208 0.85491 0.86482 0.86934 0.87771 0.89449 0.92170 0.92531 0.94137 0.96723 0.98367 0.99054 1.03436 1.03812 1.04753 1.05146 1.06450 1.07657 1.09446 1.10532 1.11610 1.11963 1.14280 1.14702 1.16807 1.18062 1.18723 1.23143 1.26181 1.29851 1.31482 1.35477 1.37377 1.40787 1.42559 1.46612 1.49956 1.52599 1.78814 1.80563 22.29073 22.39582 22.44724 22.46880 22.51496 22.52204 22.53806 22.57438 22.61060 22.66397 22.68422 22.71689 22.80003 31.44387 31.48418 31.50695 31.52564 31.54669 41.56099 41.57016</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.242360 -0.239011 -0.329527 -0.138876 -0.086814 -0.086979 -0.586080 -0.562875 0.529694 -0.396052 -0.534103 -0.463847 0.206949 0.192846 -0.332584 0.114085 -0.541683 -0.538957 0.061358 -0.308723 0.231034 0.211452 0.224418 0.260821 0.265483 0.230240 0.332844 0.240257 0.227416 0.220982 0.244521 0.219157 0.217560 0.246353 0.243073 0.330501 0.337430</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">-6.08199953e-01 -2.05488889e-01 4.75178039e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5459 -0.5223 1.2078</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0301</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.4232 -105.2978 -118.0811</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.3837 -2.1587 -0.4192</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1775 6.3029 -6.4804 -18.3837 -2.1587 -0.4192</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-154.1410 -42.6497 -6.7707 45.7630 -23.8393 49.9236 0.7045 -10.5612 4.0698 -20.4893</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7076.5088 -1709.2968 -413.1811 -330.4286 -57.1722 -264.3124 27.6925 51.2227 46.5983 -1477.3330 -1374.0450 -376.8794 -87.3921 72.3298 -14.7535</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">-928.5921469</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.83E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.553E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1319858,4.6860389,-4.8180247,-13.6678595,-1.6049226,-0.3116557</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H17N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6082 -0.2054889 0.475178</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.27271832"
                        y3="-2.26191568"
                        z3="-0.29805685">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008109 0.000018713 -0.000018118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000022596 0.000009828 0.000000154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003639 -0.000003650 -0.000000378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001323 0.000000226 0.000011300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008697 0.000001338 0.000005624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003750 0.000000580 -0.000000315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000375 0.000017101 -0.000009455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016761 -0.000000099 0.000017979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015359 0.000016421 0.000000432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009165 -0.000003565 -0.000020029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012980 -0.000021651 -0.000000084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017676 -0.000000017 -0.000007091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000033632 -0.000021129 0.000009794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000035712 0.000006835 0.000015942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008407 -0.000026406 0.000001569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004666 0.000010271 -0.000016198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001284 -0.000005932 0.000012908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001415 -0.000004493 0.000004411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011562 0.000001523 -0.000006459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001738 -0.000004237 -0.000012743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004520 -0.000000423 -0.000004563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006219 0.000000157 -0.000002884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000352 0.000001802 -0.000000616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002592 0.000003292 -0.000003930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003859 0.000002072 0.000001195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004548 -0.000001010 0.000001396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002199 0.000004012 -0.000004385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002641 0.000001161 0.000004702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002773 0.000003654 0.000001101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000395 -0.000003803 -0.000000199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004845 -0.000002172 0.000004474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000703 -0.000002264 0.000003007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003393 -0.000000723 0.000006088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001481 -0.000003301 0.000006325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001090 0.000003733 -0.000000416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005022 0.000001691 -0.000001806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001838 0.000000463 0.000001271</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.57451029"
                        y3="-1.20584413"
                        z3="0.494325"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.38289162"
                        y3="1.1715514"
                        z3="0.81370627"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.90004404"
                        y3="-0.60456503"
                        z3="0.81295099"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.38011134"
                        y3="1.45598929"
                        z3="-0.42379726"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.00996818"
                        y3="-0.35679633"
                        z3="-0.40885059"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.5093951"
                        y3="-2.3096677"
                        z3="0.79088163"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.16855865"
                        y3="2.28372266"
                        z3="-0.84346159"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.36451255"
                        y3="1.4007123"
                        z3="-0.5244059"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81155014"
                        y3="2.44623233"
                        z3="0.3602001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.24638194"
                        y3="-0.01515496"
                        z3="-0.60341148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.59281227"
                        y3="1.94853216"
                        z3="-0.0987499"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.318875"
                        y3="-0.86375399"
                        z3="-0.25611293"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.56051106"
                        y3="-0.29324008"
                        z3="0.17585514"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.68228414"
                        y3="1.11115551"
                        z3="0.2462872"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.58043941"
                        y3="0.66680645"
                        z3="0.38646137"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.01250338"
                        y3="-2.87488786"
                        z3="-0.72643451"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.85754326"
                        y3="-0.64841325"
                        z3="0.92426157"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.12061863"
                        y3="-1.05730905"
                        z3="0.39427663"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.5613896"
                        y3="0.87565306"
                        z3="-0.76988122"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.40732894"
                        y3="1.87676285"
                        z3="-1.69574169"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.50762356"
                        y3="3.29688754"
                        z3="-1.13289828"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.27990858"
                        y3="2.91071971"
                        z3="1.21117698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.64986476"
                        y3="3.09754823"
                        z3="0.06414299"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.30322172"
                        y3="-0.44663913"
                        z3="-0.95333058"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.71168387"
                        y3="3.03680059"
                        z3="-0.03900569"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.80790519"
                        y3="0.5335573"
                        z3="1.36795409"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.62530093"
                        y3="1.56440991"
                        z3="0.5664439"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.17435692"
                        y3="-2.58934069"
                        z3="-0.06011839"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.76394628"
                        y3="-2.59868281"
                        z3="-1.7699384"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18904285"
                        y3="-3.95848315"
                        z3="-0.66178154"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.313155"
                        y3="-0.02318552"
                        z3="0.13113223"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.74902545"
                        y3="-0.04964728"
                        z3="1.85025391"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.49551857"
                        y3="-1.52258275"
                        z3="1.1200797"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.22431838"
                        y3="1.46612974"
                        z3="-1.41086664"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.90274514"
                        y3="-2.85405798"
                        z3="1.39856706"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.41720899"
                        y3="-2.65680363"
                        z3="0.4918877"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.17139999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17N5O2/c1-19-10-4-3-9(7-11(10)20-2)5-6-15-13-17-8-16-12(14)18-13/h3-4,7-8,15H,5-6,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,12,15,8,10,11,20,9,14,13,19,16,7,3,6,5,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:37OONN2N2N2NCC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s1s11;s2s13;s12s14;s3s4s5;s1;s2;s4s6s7;s5s6;s8;s8;s10;s10;s11;s12;s3;s15;s17;s17;s17;s18;s18;s18;s20;s7;s7;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000199387</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17N5O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.27272"
                        y3="-2.26192"
                        z3="-0.29806"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.57451"
                        y3="-1.20584"
                        z3="0.49433"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.38289"
                        y3="1.17155"
                        z3="0.81371"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.90004"
                        y3="-0.60457"
                        z3="0.81295"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.38011"
                        y3="1.45599"
                        z3="-0.4238"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.00997"
                        y3="-0.3568"
                        z3="-0.40885"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.5094"
                        y3="-2.30967"
                        z3="0.79088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.16856"
                        y3="2.28372"
                        z3="-0.84346"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.36451"
                        y3="1.40071"
                        z3="-0.52441"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81155"
                        y3="2.44623"
                        z3="0.3602"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.24638"
                        y3="-0.01516"
                        z3="-0.60341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.59281"
                        y3="1.94853"
                        z3="-0.09875"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.31888"
                        y3="-0.86375"
                        z3="-0.25611"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.56051"
                        y3="-0.29324"
                        z3="0.17586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.68228"
                        y3="1.11116"
                        z3="0.24629"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.58044"
                        y3="0.66681"
                        z3="0.38646"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.0125"
                        y3="-2.87489"
                        z3="-0.72644"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.85754"
                        y3="-0.64841"
                        z3="0.92426"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.12062"
                        y3="-1.05731"
                        z3="0.39428"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.56139"
                        y3="0.87565"
                        z3="-0.76988"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.40733"
                        y3="1.87676"
                        z3="-1.69574"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.50762"
                        y3="3.29689"
                        z3="-1.1329"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.27991"
                        y3="2.91072"
                        z3="1.21118"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.64987"
                        y3="3.09755"
                        z3="0.06414"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.30322"
                        y3="-0.44664"
                        z3="-0.95333"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.71168"
                        y3="3.0368"
                        z3="-0.03901"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.80791"
                        y3="0.53356"
                        z3="1.36795"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.6253"
                        y3="1.56441"
                        z3="0.56644"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.17436"
                        y3="-2.58934"
                        z3="-0.06012"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.76395"
                        y3="-2.59868"
                        z3="-1.76994"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18904"
                        y3="-3.95848"
                        z3="-0.66178"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.31316"
                        y3="-0.02319"
                        z3="0.13113"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.74903"
                        y3="-0.04965"
                        z3="1.85025"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.49552"
                        y3="-1.52258"
                        z3="1.12008"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.22432"
                        y3="1.46613"
                        z3="-1.41087"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.90275"
                        y3="-2.85406"
                        z3="1.39857"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.41721"
                        y3="-2.6568"
                        z3="0.49189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 N 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.17139999999984</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/C13H17N5O2/c1-19-10-4-3-9(7-11(10)20-2)5-6-15-13-17-8-16-12(14)18-13/h3-4,7-8,15H,5-6,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,12,15,8,10,11,20,9,14,13,19,16,7,3,6,5,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:37OONN2N2N2NCC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s1s11;s2s13;s12s14;s3s4s5;s1;s2;s4s6s7;s5s6;s8;s8;s10;s10;s11;s12;s3;s15;s17;s17;s17;s18;s18;s18;s20;s7;s7;/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-29780.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=000199387-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">000199387</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000190 0.000037 0.092316 0.028446</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">-1.061485e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1490.6171463688</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.272718"
                                 y3="-2.261916"
                                 z3="-0.298057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.57451"
                                 y3="-1.205844"
                                 z3="0.494325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.382892"
                                 y3="1.171551"
                                 z3="0.813706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.900044"
                                 y3="-0.604565"
                                 z3="0.812951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.380111"
                                 y3="1.455989"
                                 z3="-0.423797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.009968"
                                 y3="-0.356796"
                                 z3="-0.408851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.509395"
                                 y3="-2.309668"
                                 z3="0.790882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.168559"
                                 y3="2.283723"
                                 z3="-0.843462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.364513"
                                 y3="1.400712"
                                 z3="-0.524406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.81155"
                                 y3="2.446232"
                                 z3="0.3602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.246382"
                                 y3="-0.015155"
                                 z3="-0.603411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.592812"
                                 y3="1.948532"
                                 z3="-0.09875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.318875"
                                 y3="-0.863754"
                                 z3="-0.256113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.560511"
                                 y3="-0.29324"
                                 z3="0.175855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.682284"
                                 y3="1.111156"
                                 z3="0.246287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.580439"
                                 y3="0.666806"
                                 z3="0.386461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.012503"
                                 y3="-2.874888"
                                 z3="-0.726435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.857543"
                                 y3="-0.648413"
                                 z3="0.924262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.120619"
                                 y3="-1.057309"
                                 z3="0.394277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.56139"
                                 y3="0.875653"
                                 z3="-0.769881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.407329"
                                 y3="1.876763"
                                 z3="-1.695742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.507624"
                                 y3="3.296888"
                                 z3="-1.132898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.279909"
                                 y3="2.91072"
                                 z3="1.211177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.649865"
                                 y3="3.097548"
                                 z3="0.064143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.303222"
                                 y3="-0.446639"
                                 z3="-0.953331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.711684"
                                 y3="3.036801"
                                 z3="-0.039006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.807905"
                                 y3="0.533557"
                                 z3="1.367954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.625301"
                                 y3="1.56441"
                                 z3="0.566444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.174357"
                                 y3="-2.589341"
                                 z3="-0.060118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.763946"
                                 y3="-2.598683"
                                 z3="-1.769938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.189043"
                                 y3="-3.958483"
                                 z3="-0.661782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.313155"
                                 y3="-0.023186"
                                 z3="0.131132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.749025"
                                 y3="-0.049647"
                                 z3="1.850254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.495519"
                                 y3="-1.522583"
                                 z3="1.12008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.224318"
                                 y3="1.46613"
                                 z3="-1.410867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.902745"
                                 y3="-2.854058"
                                 z3="1.398567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.417209"
                                 y3="-2.656804"
                                 z3="0.491888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.17139999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N5O2/c1-19-10-4-3-9(7-11(10)20-2)5-6-15-13-17-8-16-12(14)18-13/h3-4,7-8,15H,5-6,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,12,15,8,10,11,20,9,14,13,19,16,7,3,6,5,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:37OONN2N2N2NCC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s1s11;s2s13;s12s14;s3s4s5;s1;s2;s4s6s7;s5s6;s8;s8;s10;s10;s11;s12;s3;s15;s17;s17;s17;s18;s18;s18;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.653564 0.000000 5.136944 6.422200 0.000000 5.544242 7.505466 2.335881 0.000000 6.767060 8.438264 2.366686 2.450692 0.000000 7.528564 9.664307 4.121428 2.450708 2.437795 0.000000 6.869143 9.155529 4.679148 2.344755 4.114717 2.345984 0.000000 5.038629 5.777470 2.527871 4.527939 3.668013 5.829097 6.756743 0.000000 3.780333 4.258642 3.064522 4.898582 4.746012 6.613335 7.071046 1.520464 0.000000 5.666804 6.508862 1.468643 3.724802 2.862296 5.106380 6.039713 1.560713 2.571165 0.000000 2.488884 3.701243 3.213965 4.421124 4.858082 6.268691 6.351206 2.550327 1.422981 3.349934 0.000000 4.227299 3.772128 4.152409 6.125436 6.002005 7.950658 8.328569 2.558115 1.410677 3.471026 2.433849 0.000000 1.399552 2.401681 4.357758 5.333591 6.155304 7.347944 7.057771 3.856870 2.471962 4.597326 1.411020 2.829975 0.000000 2.399727 1.400879 5.195161 6.499353 7.182731 8.590636 8.340721 4.380078 2.860463 5.162713 2.457596 2.457110 1.433088 0.000000 3.696052 2.495211 5.097217 6.825822 7.102489 8.839646 8.893943 3.861182 2.459649 4.689344 2.814992 1.416756 2.451848 1.411424 0.000000 5.709563 7.396739 1.368000 1.378559 1.385209 2.753705 3.569849 3.418204 4.114723 2.509186 4.011169 5.351708 5.172890 6.219108 6.280031 0.000000 1.465396 4.118720 4.948093 4.778295 6.176014 6.535427 5.754397 5.228499 4.294820 5.729072 2.871917 5.114367 2.443864 3.737831 4.895147 5.166369 0.000000 4.116847 1.463471 7.466484 8.758404 9.569745 10.952855 10.500046 6.639790 5.146345 7.373723 4.898735 4.295247 3.736553 2.441847 2.878799 8.556785 5.581792 0.000000 6.542565 8.696973 3.555121 1.367504 2.744861 1.388047 1.369980 5.575979 6.080503 4.819326 5.557532 7.372131 6.475149 7.722128 8.099965 2.311880 5.559544 10.000590 0.000000 7.534719 9.454920 3.563447 2.730654 1.360876 1.360329 3.547528 4.935635 5.954181 4.219609 5.878050 7.265266 7.115303 8.259903 8.309406 2.303239 6.718387 10.665227 2.299105 0.000000 5.124923 6.254405 2.783231 4.320203 3.260725 5.275335 6.366824 1.106185 2.176712 2.171310 2.739945 3.399468 4.124943 4.894440 4.591575 3.243759 5.053085 7.244968 5.173537 4.372146 0.000000 5.891759 6.281880 3.446792 5.533522 4.359612 6.657137 7.765622 1.106906 2.167949 2.166374 3.434494 2.689895 4.621723 4.891009 4.093659 4.331503 6.205718 6.958372 6.535436 5.629304 1.780642 0.000000 5.962370 6.405104 2.097442 4.402377 3.794817 5.972823 6.731839 2.194491 2.827808 1.105691 3.766037 3.300642 4.811785 5.107453 4.457400 3.317792 6.236820 7.100568 5.582440 5.137817 3.087957 2.502803 0.000000 6.651443 7.579385 2.083887 3.978605 2.434451 4.842159 6.159793 2.189229 3.508863 1.102104 4.303812 4.398532 5.616527 6.217551 5.693043 2.622663 6.586593 8.434050 4.845250 3.756247 2.476168 2.475359 1.796489 0.000000 2.757450 4.573402 2.929836 3.661367 4.179395 5.341771 5.447425 2.735888 2.173251 3.367014 1.094611 3.421896 2.173236 3.450873 3.909459 3.369021 2.539873 5.866562 4.664690 5.044458 2.540522 3.753401 4.036954 4.172657 0.000000 5.323176 4.664183 4.579501 6.743654 6.305315 8.442582 9.023161 2.771599 2.174229 3.594623 3.432215 1.096371 3.926291 3.443232 2.175216 5.814161 6.189333 4.940153 7.976831 7.622489 3.717352 2.474293 3.244762 4.363191 4.332555 0.000000 4.481127 5.723560 1.022173 2.445485 3.267644 4.648344 4.702974 2.984447 3.008718 2.161922 2.899562 3.964625 3.790359 4.603015 4.664071 2.030507 4.395207 6.783960 3.801707 4.333130 3.369109 3.952325 2.440136 2.997144 2.753861 4.542386 0.000000 4.574142 2.771658 6.026098 7.835562 8.067153 9.873229 9.924793 4.729460 3.442309 5.511760 3.909051 2.172796 3.448504 2.176511 1.094176 7.263661 5.867812 2.557937 9.132041 9.308890 5.526519 4.779593 5.127311 6.479238 5.003439 2.489264 5.587916 0.000000 2.137040 4.645731 4.163280 3.762117 5.397333 5.655360 4.768642 4.935627 4.189577 5.148366 2.840922 5.142247 2.759533 4.098024 5.108142 4.288453 1.108153 6.085623 4.582621 5.910774 4.791629 5.992463 5.663322 5.973603 2.324996 6.171867 3.571655 6.120223 0.000000 2.134535 4.646212 5.049633 4.906388 5.951947 6.341664 5.869366 5.005071 4.231689 5.698319 2.875439 5.178299 2.778390 4.113630 5.132715 5.147658 1.107686 6.083338 5.560453 6.436640 4.626771 5.935426 6.350606 6.452704 2.347426 6.208743 4.704042 6.140040 1.808642 0.000000 2.045724 4.513867 5.925299 5.490377 7.088745 7.173832 6.107456 6.327680 5.363826 6.787282 3.944177 6.097573 3.319403 4.445166 5.722070 6.058144 1.099784 5.938602 6.142034 7.513191 6.137391 7.302513 7.269921 7.640284 3.633556 7.186117 5.318463 6.619574 1.807246 1.804930 0.000000 4.639100 2.133887 7.818084 9.256669 9.821166 11.340899 11.081104 6.635339 5.190980 7.543999 5.119747 4.216808 4.100096 2.766221 2.867311 8.923973 6.079847 1.107947 10.488198 10.948765 7.218877 6.806236 7.296766 8.552962 6.121656 4.728960 7.249082 2.357713 6.656318 6.406323 6.509362 0.000000 4.646944 2.134203 7.309583 8.728707 9.527821 10.997901 10.557705 6.621354 5.192928 7.175710 5.127909 4.213433 4.106760 2.766323 2.862096 8.487400 6.087360 1.108042 10.027219 10.678293 7.361103 6.897157 6.746869 8.236419 6.137953 4.724500 6.600460 2.348639 6.416891 6.667412 6.510204 1.809509 0.000000 4.515504 2.045035 8.331962 9.445300 10.429934 11.665030 11.037935 7.640280 6.130025 8.349980 5.726797 5.363330 4.446607 3.319204 3.951504 9.365075 5.941533 1.099787 10.651087 11.470777 8.193517 8.009875 8.097462 9.423794 6.618250 6.037290 7.591387 3.651541 6.518277 6.508542 6.104697 1.805399 1.805533 0.000000 8.446432 10.333742 4.448826 3.825623 2.091772 2.091182 4.428935 5.483934 6.648518 4.854874 6.687013 7.941151 7.978821 9.098697 9.066406 3.295361 7.629602 11.520927 3.293090 1.094988 4.842846 6.023629 5.780064 4.196891 5.867003 8.205433 5.300589 10.046612 6.886005 7.246443 8.433194 11.734952 11.547586 12.356888 0.000000 6.431602 8.683209 4.785107 2.531516 4.708573 3.275518 1.016694 6.928131 7.038814 6.223083 6.211344 8.215783 6.738533 7.984548 8.636164 3.894783 5.354972 10.017637 2.069873 4.364255 6.646303 7.980840 6.811220 6.502136 5.386766 8.973266 4.588563 9.640688 4.338271 5.646472 5.602776 10.676368 10.061084 10.486862 5.320103 0.000000 7.740473 10.096521 5.570959 3.263570 4.680098 2.503440 1.016871 7.575802 7.967938 6.875348 7.251306 9.258424 7.976311 9.289013 9.851833 4.370899 6.547753 11.460393 2.061324 3.847433 7.101961 8.555117 7.609635 6.891184 6.300541 9.938707 5.673762 10.893861 5.619152 6.582242 6.831390 12.027782 11.546740 11.983079 4.544917 1.776113 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H17N5O2</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="-2.29801"
                                 y3="2.165497"
                                 z3="0.508038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.585636"
                                 y3="1.094316"
                                 z3="-0.304822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.42618"
                                 y3="-1.091936"
                                 z3="-0.873168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.894712"
                                 y3="0.722821"
                                 z3="-0.793094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.454198"
                                 y3="-1.393377"
                                 z3="0.308983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.034077"
                                 y3="0.462063"
                                 z3="0.373564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.457719"
                                 y3="2.468036"
                                 z3="-0.697663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.062007"
                                 y3="-2.343759"
                                 z3="0.741876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.287313"
                                 y3="-1.477208"
                                 z3="0.497895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.898344"
                                 y3="-2.406849"
                                 z3="-0.48677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.205799"
                                 y3="-0.065793"
                                 z3="0.65957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.508531"
                                 y3="-2.032957"
                                 z3="0.062261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.307339"
                                 y3="0.771562"
                                 z3="0.383122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.5414"
                                 y3="0.19317"
                                 z3="-0.059935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.626694"
                                 y3="-1.207411"
                                 z3="-0.2123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.617854"
                                 y3="-0.580125"
                                 z3="-0.437979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.046594"
                                 y3="2.78699"
                                 z3="0.949726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.861383"
                                 y3="0.527697"
                                 z3="-0.744323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.110631"
                                 y3="1.183899"
                                 z3="-0.369993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.625987"
                                 y3="-0.801767"
                                 z3="0.667997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.519312"
                                 y3="-1.97223"
                                 z3="1.60656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.367949"
                                 y3="-3.381452"
                                 z3="0.976046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.36282"
                                 y3="-2.834619"
                                 z3="-1.354399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.759522"
                                 y3="-3.050864"
                                 z3="-0.245421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.267916"
                                 y3="0.370384"
                                 z3="1.017757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.599223"
                                 y3="-3.11865"
                                 z3="-0.060524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.823482"
                                 y3="-0.438475"
                                 z3="-1.377728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.563265"
                                 y3="-1.667077"
                                 z3="-0.542091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.214286"
                                 y3="2.565189"
                                 z3="0.252537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.770293"
                                 y3="2.456284"
                                 z3="1.970147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.253462"
                                 y3="3.867137"
                                 z3="0.95338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.284375"
                                 y3="-0.156124"
                                 z3="0.017919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.754959"
                                 y3="-0.011654"
                                 z3="-1.70637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.526366"
                                 y3="1.393738"
                                 z3="-0.875856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.316999"
                                 y3="-1.410508"
                                 z3="1.260397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.824847"
                                 y3="3.030386"
                                 z3="-1.260602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.361548"
                                 y3="2.822085"
                                 z3="-0.394728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.17139999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N5O2/c1-19-10-4-3-9(7-11(10)20-2)5-6-15-13-17-8-16-12(14)18-13/h3-4,7-8,15H,5-6,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,12,15,8,10,11,20,9,14,13,19,16,7,3,6,5,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:37OONN2N2N2NCC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s1s11;s2s13;s12s14;s3s4s5;s1;s2;s4s6s7;s5s6;s8;s8;s10;s10;s11;s12;s3;s15;s17;s17;s17;s18;s18;s18;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6376289 0.1602369 0.1350824</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= 11935 NPrTT= 61197 LenC2= 10242 LenP2D= 32479.</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= 234 RedAO= T EigKep= 4.96D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37.</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">-928.295816625463</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.358015271864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062198646400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.560561241732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202545969869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.564897390981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004336149249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.589592543476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024695152495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592026693196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002434149720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592171734081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145040884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592189405257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017671176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592194111014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004705757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592136415847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057695167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592136674582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592136728712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592136942571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592136958549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592136959370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592136959481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592136959481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.592136959484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-928.592136959</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.242842276559e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.147422907263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.803929396279e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384676168.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186088 IEndB=      186088 NGot=   402653184 MDV=    24465837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24465837 LenY=    24410640</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=  27495 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652576 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=384501058.</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= 27495 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.55D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.88D+02 2.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.01D+00 9.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 6.02D-04 1.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 6.32D-08 2.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 5.58D-12 2.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.26D-15 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 533 with 114 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 190.68 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">250.957 16.102 210.722 29.126 -5.449 110.371</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">410.542 32.801 437.444 75.304 -15.093 189.472</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">PT2798.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 12:17:34 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.78774 -18.78772 -14.02564 -14.02335 -13.99722 -13.99351 -13.99322 -10.01132 -10.00677 -9.96566 -9.96126 -9.96019 -9.94774 -9.94559 -9.93363 -9.90882 -9.90443 -9.90097 -9.90071 -9.89906 -0.97294 -0.95620 -0.94437 -0.88163 -0.84862 -0.80509 -0.78579 -0.77417 -0.71266 -0.68157 -0.66932 -0.63901 -0.62851 -0.61197 -0.59782 -0.56350 -0.54454 -0.52899 -0.52096 -0.50175 -0.47966 -0.46122 -0.45062 -0.44619 -0.44222 -0.41612 -0.41338 -0.40696 -0.40392 -0.40208 -0.40023 -0.38407 -0.38109 -0.37721 -0.36467 -0.35828 -0.33953 -0.33406 -0.32284 -0.32075 -0.30425 -0.30147 -0.29558 -0.28158 -0.27378 -0.26781 -0.26696 -0.21712 -0.21040 -0.20811 -0.20721 -0.20366 -0.17375</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.05865 -0.03692 -0.02708 -0.02165 0.03089 0.06296 0.06556 0.06825 0.07599 0.08992 0.09531 0.09856 0.10199 0.10641 0.11370 0.11832 0.12829 0.14111 0.14344 0.14891 0.15248 0.16008 0.16377 0.17041 0.17089 0.17639 0.17978 0.18569 0.19017 0.19284 0.20522 0.21307 0.21952 0.22997 0.23370 0.23976 0.24192 0.25249 0.26344 0.26941 0.26988 0.28036 0.28519 0.29460 0.29476 0.30067 0.30427 0.30842 0.32046 0.32565 0.32950 0.33214 0.33906 0.34147 0.35330 0.35936 0.37027 0.37212 0.37330 0.39328 0.39689 0.39919 0.40497 0.41005 0.41989 0.42481 0.43435 0.44332 0.44790 0.45471 0.45842 0.47443 0.48850 0.50008 0.50674 0.51264 0.53359 0.53660 0.55007 0.55652 0.57987 0.59002 0.59577 0.60359 0.63297 0.64159 0.65464 0.65989 0.66350 0.67909 0.70505 0.71512 0.71759 0.73056 0.74274 0.74640 0.76401 0.78116 0.80818 0.81296 0.84414 0.85208 0.85490 0.86483 0.86935 0.87771 0.89450 0.92170 0.92531 0.94137 0.96723 0.98366 0.99055 1.03436 1.03812 1.04753 1.05145 1.06450 1.07657 1.09446 1.10531 1.11610 1.11963 1.14281 1.14702 1.16806 1.18062 1.18723 1.23143 1.26181 1.29851 1.31482 1.35476 1.37377 1.40785 1.42559 1.46612 1.49956 1.52600 1.78814 1.80562 22.29073 22.39582 22.44724 22.46880 22.51496 22.52204 22.53806 22.57438 22.61060 22.66397 22.68421 22.71689 22.80003 31.44387 31.48418 31.50696 31.52565 31.54669 41.56099 41.57016</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.242355 -0.239026 -0.329490 -0.138852 -0.086791 -0.086954 -0.586081 -0.562865 0.529495 -0.396032 -0.534023 -0.463801 0.206996 0.192862 -0.332569 0.114037 -0.541656 -0.538939 0.061342 -0.308752 0.231025 0.211453 0.224397 0.260844 0.265477 0.230223 0.332816 0.240245 0.227407 0.220977 0.244522 0.219154 0.217552 0.246353 0.243084 0.330500 0.337426</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.242355 -0.239026 0.003326 -0.138852 -0.086791 -0.086954 0.081846 -0.120388 0.529495 0.089209 -0.268545 -0.233577 0.206996 0.192862 -0.092324 0.114037 0.151250 0.144120 0.061342 -0.065669</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">-6.22871500e-01 2.16334140e-01 -4.50976208e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.50956694e+02 1.61015302e+01 2.10721785e+02 2.91260966e+01 -5.44868491e+00 1.10370691e+02</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">-10.4667 -4.8027 -0.0009 -0.0009 -0.0007 3.0854 9.4347 19.3618 23.5245</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">8.6613 18.5038 23.3941 56.5065 69.3752 93.9570 106.1769 143.1633 162.4202 178.1024 181.4865 203.0172 217.0983 233.6158 255.4111 285.8109 325.5790 345.8507 359.4601 379.9001 426.8209 443.5374 452.4093 469.3382 495.6482 497.4178 535.6383 554.2868 562.7421 577.7306 590.5252 622.1246 636.5412 690.6468 715.9066 730.2008 738.0084 780.4846 798.1306 804.5045 849.6088 867.3306 879.7395 910.3201 915.5475 925.1664 961.5652 963.8198 985.3094 1003.4345 1022.7109 1031.7717 1110.7493 1112.1835 1120.0467 1130.5918 1141.8893 1157.6857 1171.0580 1179.8533 1221.2882 1232.7676 1255.9499 1261.7903 1274.0496 1281.8285 1316.2050 1348.3337 1355.5302 1382.1939 1394.4491 1409.0826 1435.9758 1439.3663 1444.7679 1456.2148 1465.8828 1466.3393 1467.6092 1470.9009 1472.4247 1491.3561 1507.2284 1526.1599 1566.3456 1589.4620 1610.9205 1617.7096 2954.0187 2955.1462 2992.0227 3010.1420 3040.5994 3041.8713 3053.8509 3093.1078 3123.8889 3124.6488 3126.7946 3150.1106 3152.1919 3162.6551 3550.4348 3553.8705 3713.9090</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">5.1911 5.0546 4.8501 4.4851 4.1917 3.5354 3.6815 5.7055 4.4650 3.9338 4.9146 2.4049 3.2384 1.3098 1.5013 2.1472 3.4559 3.1560 3.5519 3.0068 3.6640 2.4962 3.7885 3.4364 1.9689 1.9008 4.4711 1.0350 6.5529 3.7548 1.6219 2.4826 3.8193 4.7211 10.3921 4.9440 3.2255 3.6044 10.9016 1.5583 1.9376 2.1546 4.3438 8.4395 1.3799 2.8935 1.4705 3.4699 7.9177 3.2680 1.9902 2.3626 1.2649 1.2611 2.8056 2.0661 1.6146 1.3891 1.4475 1.3658 2.0705 2.8215 2.5557 3.6013 2.6434 1.5531 1.3262 1.4395 1.4167 1.8864 3.8709 2.9966 1.1802 1.6639 1.4155 1.4487 1.1166 1.0508 1.0517 1.0942 1.0593 2.8965 2.6793 3.0510 3.1104 7.0389 6.4139 2.0629 1.0332 1.0334 1.0601 1.0647 1.1037 1.1038 1.1006 1.1015 1.0980 1.0989 1.0900 1.0905 1.0929 1.0937 1.0750 1.0456 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0002 0.0010 0.0016 0.0084 0.0119 0.0184 0.0245 0.0689 0.0694 0.0735 0.0954 0.0584 0.0899 0.0421 0.0577 0.1033 0.2158 0.2224 0.2704 0.2557 0.3933 0.2893 0.4569 0.4460 0.2850 0.2771 0.7558 0.1873 1.2227 0.7384 0.3332 0.5661 0.9118 1.3268 3.1381 1.5532 1.0351 1.2936 4.0915 0.5942 0.8241 0.9550 1.9808 4.1205 0.6815 1.4592 0.8011 1.8991 4.5289 1.9387 1.2264 1.4819 0.9195 0.9190 2.0737 1.5560 1.2404 1.0969 1.1696 1.1202 1.8195 2.5264 2.3752 3.3782 2.5280 1.5035 1.3537 1.5419 1.5337 2.1234 4.4348 3.5055 1.4338 2.0311 1.7409 1.8100 1.4137 1.3311 1.3346 1.3948 1.3531 3.7956 3.5862 4.1868 4.4962 10.4775 9.8067 3.1808 5.3119 5.3171 5.5912 5.6839 6.0120 6.0178 6.0472 6.2092 6.3131 6.3211 6.2790 6.3756 6.3984 6.4454 7.9842 7.7805 8.9865</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.4011 0.8719 1.7127 0.4380 7.6030 9.8128 0.4744 1.0433 0.7361 4.1013 3.2411 0.9471 0.1177 1.7400 2.2350 1.3365 2.0846 0.6472 4.1688 1.5358 10.5899 51.5447 5.4248 9.6477 124.3604 99.3195 8.9939 5.8764 3.1993 3.5534 126.8700 77.5037 13.4019 1.0834 2.6451 19.7406 1.3850 17.1130 38.7834 34.1044 8.3193 13.8936 5.7754 9.9813 0.3007 1.4768 5.2500 1.4619 36.9871 31.2393 7.2345 20.9064 0.7528 0.2299 5.9494 142.1967 10.8858 9.2658 14.2926 7.5869 119.8530 19.8130 6.8982 145.8307 32.1526 11.5578 26.6427 13.5620 64.9137 84.2721 7.5273 15.7234 12.3345 77.1633 28.5938 13.4142 10.0908 11.1888 17.0779 83.8958 23.2723 158.7254 157.5728 362.9204 956.9950 64.9013 41.9564 237.3319 125.2943 5.6221 32.5009 31.1767 39.2948 57.2618 34.5037 7.2035 29.3168 28.5642 3.0631 13.8162 26.6826 13.0555 59.8186 94.2363 49.9857</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11655">0.14 -0.01 -0.09 0.06 0.03 0.07 0.00 -0.05 -0.11 -0.07 -0.01 -0.02 -0.08 0.02 0.04 -0.14 0.07 0.13 -0.13 0.04 0.08 0.03 -0.06 -0.08 0.04 -0.04 -0.04 0.00 -0.05 -0.11 0.08 -0.03 -0.08 0.00 -0.02 0.04 0.09 -0.01 -0.05 0.05 0.01 0.04 0.01 0.00 0.08 -0.05 -0.01 -0.03 0.18 -0.03 -0.19 0.02 0.05 0.15 -0.11 0.04 0.06 -0.13 0.06 0.12 0.06 -0.08 -0.09 0.02 -0.06 -0.08 -0.02 -0.04 -0.10 0.00 -0.06 -0.13 0.11 -0.05 -0.14 -0.03 -0.02 0.08 0.01 -0.08 -0.16 -0.02 0.02 0.14 0.13 -0.09 -0.23 0.23 0.00 -0.19 0.22 -0.02 -0.23 0.04 0.08 0.19 -0.04 0.02 0.16 0.04 0.06 0.16 -0.15 0.09 0.18 -0.10 0.02 0.02 -0.16 0.07 0.14 -0.10 0.02 -0.04 -0.11 -0.06 0.09 0.06 0.06 -0.10 0.14 -0.01 -0.06 -0.05 0.01 0.07 0.04 -0.06 0.12 0.22 -0.08 -0.01 0.04 0.08 -0.09 0.01 0.05 -0.06 0.00 0.07 -0.11 -0.02 0.05 -0.08 0.01 0.01 0.01 -0.06 0.02 -0.03 -0.06 -0.02 0.04 -0.03 -0.03 0.05 0.05 0.02 -0.03 -0.10 0.06 -0.08 -0.11 -0.10 0.16 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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-4.57451"
                        y3="-1.205844"
                        z3="0.494325"/>
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                        id="a3"
                        x3="1.382892"
                        y3="1.171551"
                        z3="0.813706"/>
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                        id="a4"
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                        y3="-0.604565"
                        z3="0.812951"/>
                  <atom elementType="N"
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                        y3="1.455989"
                        z3="-0.423797"/>
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                        x3="5.009968"
                        y3="-0.356796"
                        z3="-0.408851"/>
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                        z3="0.790882"/>
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                        z3="-0.843462"/>
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                        x3="-3.560511"
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                        z3="-0.769881"/>
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                        id="a22"
                        x3="-0.507624"
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                        z3="-1.132898"/>
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                        id="a23"
                        x3="0.279909"
                        y3="2.91072"
                        z3="1.211177"/>
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                        id="a24"
                        x3="1.649865"
                        y3="3.097548"
                        z3="0.064143"/>
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                        id="a25"
                        x3="-0.303222"
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                        z3="-0.953331"/>
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                        id="a26"
                        x3="-2.711684"
                        y3="3.036801"
                        z3="-0.039006"/>
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                        id="a27"
                        x3="0.807905"
                        y3="0.533557"
                        z3="1.367954"/>
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                        id="a28"
                        x3="-4.625301"
                        y3="1.56441"
                        z3="0.566444"/>
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                        id="a29"
                        x3="-0.174357"
                        y3="-2.589341"
                        z3="-0.060118"/>
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                        id="a30"
                        x3="-0.763946"
                        y3="-2.598683"
                        z3="-1.769938"/>
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                        id="a31"
                        x3="-1.189043"
                        y3="-3.958483"
                        z3="-0.661782"/>
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                        id="a32"
                        x3="-6.313155"
                        y3="-0.023186"
                        z3="0.131132"/>
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                        id="a33"
                        x3="-5.749025"
                        y3="-0.049647"
                        z3="1.850254"/>
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                        id="a34"
                        x3="-6.495519"
                        y3="-1.522583"
                        z3="1.12008"/>
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                        id="a35"
                        x3="5.224318"
                        y3="1.46613"
                        z3="-1.410867"/>
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                        id="a36"
                        x3="3.902745"
                        y3="-2.854058"
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                        id="a37"
                        x3="5.417209"
                        y3="-2.656804"
                        z3="0.491888"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.17139999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17N5O2/c1-19-10-4-3-9(7-11(10)20-2)5-6-15-13-17-8-16-12(14)18-13/h3-4,7-8,15H,5-6,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,12,15,8,10,11,20,9,14,13,19,16,7,3,6,5,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:37OONN2N2N2NCC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s1s11;s2s13;s12s14;s3s4s5;s1;s2;s4s6s7;s5s6;s8;s8;s10;s10;s11;s12;s3;s15;s17;s17;s17;s18;s18;s18;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
