<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225052</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-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="-0.43159"
                        y3="2.30712"
                        z3="0.69001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.59231"
                        y3="0.48028"
                        z3="-0.15318"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.53231"
                        y3="-1.08054"
                        z3="-0.81078"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.95411"
                        y3="1.28894"
                        z3="-0.59181"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.71188"
                        y3="-0.53864"
                        z3="0.25231"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.8088"
                        y3="-0.97232"
                        z3="-0.23008"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.5096"
                        y3="1.40107"
                        z3="0.26393"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.67228"
                        y3="-2.29165"
                        z3="-0.24202"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.8685"
                        y3="0.26024"
                        z3="-0.71491"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.91505"
                        y3="0.2596"
                        z3="0.51817"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.87566"
                        y3="-0.92836"
                        z3="-0.16411"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.22247"
                        y3="0.57777"
                        z3="-0.22466"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.5962"
                        y3="-0.02358"
                        z3="0.19877"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.43051"
                        y3="-1.13579"
                        z3="-0.10754"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.62568"
                        y3="-1.89605"
                        z3="-0.02158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.08364"
                        y3="1.31672"
                        z3="0.41228"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.39125"
                        y3="0.31899"
                        z3="-0.04698"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.67328"
                        y3="-2.13445"
                        z3="-0.54837"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.16407"
                        y3="2.72617"
                        z3="0.44771"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.28158"
                        y3="0.49299"
                        z3="-1.64316"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.60424"
                        y3="1.3108"
                        z3="0.76575"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43677"
                        y3="-0.14805"
                        z3="1.41506"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.63629"
                        y3="-1.55773"
                        z3="-0.66124"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.79627"
                        y3="-1.28441"
                        z3="0.88439"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.66063"
                        y3="0.94229"
                        z3="0.72179"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.95867"
                        y3="0.7917"
                        z3="-1.03011"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.64674"
                        y3="-1.3452"
                        z3="-1.79743"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.72619"
                        y3="2.01979"
                        z3="0.08745"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.48621"
                        y3="-2.56027"
                        z3="-0.06192"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.73204"
                        y3="-1.81756"
                        z3="-0.60818"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.57327"
                        y3="-2.90919"
                        z3="0.23291"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.3753"
                        y3="-2.57738"
                        z3="-1.51564"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.40207"
                        y3="3.49409"
                        z3="0.67942"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.89298"
                        y3="2.68319"
                        z3="1.27546"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.70125"
                        y3="3.01973"
                        z3="-0.47083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C11H16N6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.15669999999983</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/C11H16N6O2/c1-15-9-8(10(18)16(2)11(15)19)17(6-14-9)5-7-12-3-4-13-7/h6-7,12-13H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,11,12,10,15,9,13,14,16,17,3,4,8,6,7,5,1,2/E:(3,4)(12,13)/CRV:6.3,8.3,9.3,10.3,11.3,14.2,18.1,19.1/rA:35O1O1NNNNNN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s9;s3;s4s11;s5;s6s8s13;s5s8;s1s7s13;s2s6s7;s6;s7;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s18;s18;s18;s19;s19;s19;/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-7688.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=000225052.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000225052</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 15 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">16 17 9 11 27 9 12 28 10 13 15 14 17 18 16 17 19 14 15 10 20 21 22 12 23 24 25 26 14 16 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2179 1.2165 1.4992 1.4986 1.0279 1.5006 1.4998 1.0235 1.4682 1.4069 1.3874 1.3934 1.4284 1.483 1.4361 1.43 1.4893 1.3889 1.3747 1.5587 1.1226 1.1238 1.1148 1.5467 1.1054 1.1102 1.1048 1.112 1.4237 1.4421 1.0878 1.1068 1.1048 1.1048 1.1064 1.1038 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">9 9 11 9 9 12 10 10 13 14 14 17 16 16 17 14 3 3 3 4 4 10 5 5 5 9 9 21 3 3 3 12 12 23 4 4 4 11 11 25 5 5 14 6 6 8 5 5 8 1 1 7 2 2 6 6 6 6 30 30 31 7 7 7 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 27 27 12 28 28 13 15 15 17 18 18 17 19 19 15 4 10 20 10 20 20 9 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 14 16 16 8 13 13 8 29 29 7 13 13 6 7 7 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">106.1703 109.9342 109.9096 107.8681 112.5109 111.3751 124.737 128.2138 107.0317 119.878 120.2365 119.8854 126.1701 118.4147 115.4151 105.0956 107.3376 108.7278 111.3489 112.2037 107.6931 109.5361 110.9931 108.7731 109.2928 110.0647 110.508 107.1118 106.4379 111.404 108.112 112.4909 111.4269 106.9397 106.3616 112.8707 106.9393 112.1273 111.3552 107.1254 105.4887 130.4597 124.0461 128.9872 120.4605 110.5522 111.8304 123.7489 124.4196 120.4908 127.4903 112.0188 120.7486 121.8281 117.4233 110.1735 110.1804 110.1734 109.0011 108.9955 108.2751 109.9225 110.3718 110.3525 108.9533 108.9567 108.2412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">11 11 11 27 27 27 9 9 9 27 27 27 12 12 12 28 28 28 9 9 9 28 28 28 13 13 13 15 15 15 10 10 15 15 10 10 13 13 17 17 18 18 14 14 18 18 14 14 14 17 17 17 17 17 19 19 16 16 19 19 16 16 16 17 17 17 15 15 14 14 3 3 3 4 4 4 20 20 20 3 3 3 23 23 23 24 24 24 5 5 16 16 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 14 14 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">4 10 20 4 10 20 12 23 24 12 23 24 3 10 20 3 10 20 11 25 26 11 25 26 9 21 22 9 21 22 14 16 14 16 8 29 8 29 8 13 8 13 2 7 2 7 30 31 32 30 31 32 1 13 1 13 2 6 2 6 33 34 35 33 34 35 6 13 5 29 5 21 22 5 21 22 5 21 22 4 25 26 4 25 26 4 25 26 6 8 6 8 1 7 1 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">24.1646 -97.4268 141.8013 -94.6728 143.7359 22.964 -23.0101 -145.9685 96.8074 95.8434 -27.115 -144.3391 -15.7677 103.6201 -135.761 -139.0067 -19.6189 101.0 1.4067 -121.9533 120.4946 125.3349 1.975 -115.5772 -115.8359 5.3992 122.0303 62.4417 -176.3232 -59.6921 178.9021 -1.9403 0.3174 179.475 -178.908 0.7188 -0.3883 179.2385 179.8469 -0.0282 -0.0833 -179.9584 179.8373 -0.197 -0.2324 179.7333 -179.8813 59.8148 -59.5888 0.1886 -120.1153 120.4811 -179.4109 0.4515 0.4481 -179.6894 179.9288 -0.0365 0.066 -179.8993 0.363 -119.8429 120.5609 -179.763 60.0311 -59.565 -179.9595 -0.0745 0.2864 -179.3375 -73.5761 165.9511 47.8476 167.8533 47.3804 -70.723 48.306 -72.1669 169.7297 13.3905 137.214 -102.7666 135.6645 -100.512 19.5074 -104.2532 19.5704 139.5898 179.743 -0.1533 0.5166 -179.3797 0.1441 -179.7065 179.1642 -0.6863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9424 LenP2D= 30530.</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= 222 RedAO= T EigKep= 1.43D-03 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 9 out of a maximum of 210</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="99">0.00136 0.00350 0.00431 0.00511 0.00593 0.00720 0.00978 0.01005 0.01165 0.01275 0.01325 0.01441 0.01631 0.01651 0.01739 0.01893 0.01947 0.02397 0.03172 0.03649 0.04390 0.04516 0.04551 0.05238 0.05466 0.05512 0.05604 0.06049 0.06487 0.06712 0.07348 0.07399 0.07573 0.07605 0.07914 0.08301 0.08961 0.09335 0.10277 0.11490 0.12813 0.15199 0.15751 0.15997 0.16000 0.16001 0.16020 0.16038 0.16201 0.18774 0.21485 0.22802 0.23822 0.24230 0.24834 0.24977 0.24999 0.25000 0.25044 0.25194 0.25462 0.26560 0.26863 0.27146 0.27657 0.30847 0.31001 0.31243 0.31405 0.31888 0.32130 0.32413 0.32615 0.32962 0.33032 0.33116 0.33156 0.33157 0.33207 0.33264 0.33273 0.33930 0.34788 0.35180 0.35781 0.36555 0.38084 0.39128 0.40482 0.40816 0.42048 0.43286 0.43539 0.45363 0.45926 0.47925 0.48972 0.82136 0.96833</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06329099D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00252691 0.00000394 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000241 0.00000066 0.00000066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">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 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 A63 A64 A65 A66 A67 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">2.40706 2.38864 2.80939 2.82655 1.94446 2.81636 2.81082 1.93476 2.79014 2.65805 2.61876 2.62113 2.67208 2.78891 2.71806 2.69746 2.79879 2.62360 2.57491 2.94035 2.09266 2.08679 2.08805 2.94567 2.08281 2.08950 2.09044 2.09435 2.65547 2.72025 2.05218 2.07782 2.08406 2.08389 2.07810 2.08292 2.08282 1.85151 1.94193 1.94792 1.92560 2.02778 2.03667 2.20279 2.22253 1.85661 2.09099 2.10158 2.09062 2.21826 2.05503 2.00989 1.81207 1.84117 1.94070 1.90160 1.93435 1.95676 1.88948 1.95576 1.86262 1.91090 1.92246 1.90425 1.90714 1.82209 1.92687 1.91192 1.98439 1.92909 1.88851 1.80222 1.94920 1.94005 1.95863 1.93052 1.88363 1.83559 2.29328 2.15404 2.20630 2.12577 1.95110 1.96939 2.12385 2.18951 2.12793 2.21193 1.94332 2.13558 2.11372 2.03387 1.87807 1.92079 1.91951 1.92495 1.92590 1.89480 1.87280 1.92104 1.92090 1.92995 1.93066 1.88881 0.45497 -1.64317 2.55888 -1.66673 2.51832 0.43718 -0.57737 -2.71644 1.48876 1.54049 -0.59859 -2.67657 -0.15039 1.95192 -2.21778 -2.51922 -0.41691 1.69658 -0.19789 -2.30598 1.87241 2.16661 0.05852 -2.04627 -1.94173 0.16400 2.22618 1.13879 -3.03867 -0.97649 3.09607 -0.07102 0.00508 3.12118 -3.09609 0.01528 -0.00585 3.10552 3.13332 -0.00339 -0.00872 3.13775 3.14148 -0.00574 0.00033 3.13630 -3.13048 1.05467 -1.03203 0.01067 -2.08737 2.10911 -3.13588 0.00684 0.00264 -3.13783 3.13979 0.00375 0.00120 -3.13484 0.00335 -2.09769 2.10516 -3.14096 1.04119 -1.03914 -3.13761 -0.00049 0.00394 -3.10608 -1.25192 2.96059 0.86719 2.98919 0.91851 -1.17489 0.83644 -1.23424 2.95555 0.46926 2.57092 -1.60765 2.57026 -1.61126 0.49335 -1.58512 0.51655 2.62116 3.13443 -0.00293 0.01575 -3.12161 0.01432 -3.12846 3.12644 -0.01634</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">0.00023 0.00030 -0.00010 -0.00003 -0.00007 0.00008 0.00014 0.00006 -0.00001 0.00006 0.00003 0.00000 -0.00006 0.00001 0.00005 -0.00006 0.00002 0.00010 -0.00001 0.00005 -0.00002 0.00001 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00001 -0.00006 0.00003 0.00001 -0.00004 0.00006 -0.00002 -0.00005 0.00004 0.00000 -0.00005 -0.00001 0.00006 0.00000 0.00001 0.00004 0.00002 -0.00005 -0.00002 0.00000 0.00006 -0.00003 0.00001 -0.00005 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00006 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00012 0.00008 -0.00012 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00007 0.00001 0.00006 0.00001 0.00012 -0.00007 0.00013 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00002 -0.00001 -0.00007 -0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 -0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">-0.00012 -0.00012 0.00002 0.00015 0.00016 0.00001 -0.00015 -0.00009 0.00010 -0.00009 0.00000 0.00004 0.00008 0.00006 -0.00017 0.00002 0.00001 -0.00012 0.00004 0.00002 0.00007 0.00000 0.00006 -0.00018 -0.00003 0.00011 -0.00006 0.00013 0.00013 0.00014 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00030 -0.00011 0.00024 0.00006 0.00032 -0.00009 0.00017 -0.00009 0.00009 -0.00010 0.00001 -0.00001 0.00008 -0.00007 -0.00002 -0.00026 0.00003 0.00016 0.00008 -0.00013 0.00012 -0.00006 -0.00001 0.00022 -0.00004 0.00017 -0.00029 0.00004 0.00005 0.00003 0.00003 -0.00018 0.00002 0.00001 0.00017 0.00007 -0.00015 -0.00001 -0.00008 0.00007 -0.00002 -0.00004 0.00014 -0.00010 -0.00004 0.00007 0.00001 -0.00006 0.00005 -0.00014 0.00009 -0.00005 0.00007 -0.00002 0.00011 -0.00004 0.00003 -0.00008 -0.00005 0.00003 0.00007 -0.00001 0.00003 -0.00002 -0.00009 0.00001 0.00040 0.00045 0.00018 0.00069 0.00074 0.00047 0.00001 -0.00008 -0.00017 -0.00040 -0.00049 -0.00058 -0.00077 -0.00085 -0.00074 -0.00159 -0.00167 -0.00155 0.00078 0.00087 0.00080 0.00146 0.00156 0.00149 -0.00082 -0.00091 -0.00115 -0.00103 -0.00112 -0.00136 0.00063 0.00085 0.00079 0.00102 -0.00075 0.00029 -0.00093 0.00011 -0.00043 -0.00048 -0.00038 -0.00044 -0.00223 0.00125 -0.00227 0.00120 -0.00028 -0.00023 -0.00026 -0.00024 -0.00018 -0.00021 0.00105 0.00013 0.00102 0.00010 0.00231 -0.00112 0.00235 -0.00108 -0.00001 -0.00003 -0.00006 -0.00004 -0.00006 -0.00009 -0.00015 -0.00010 0.00064 -0.00045 -0.00185 -0.00177 -0.00149 -0.00159 -0.00151 -0.00123 -0.00156 -0.00148 -0.00120 -0.00051 -0.00039 -0.00060 -0.00040 -0.00028 -0.00048 -0.00049 -0.00036 -0.00057 -0.00039 -0.00044 -0.00060 -0.00064 -0.00050 0.00047 -0.00024 0.00074</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">0.00023 0.00024 0.00008 -0.00022 -0.00030 -0.00016 0.00031 0.00020 -0.00023 0.00022 -0.00002 -0.00008 -0.00013 -0.00011 0.00042 -0.00003 0.00000 0.00022 -0.00007 0.00000 -0.00013 -0.00002 -0.00010 0.00024 0.00008 -0.00019 0.00007 -0.00026 -0.00026 -0.00028 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00017 0.00063 0.00034 -0.00045 -0.00029 -0.00076 0.00017 -0.00030 0.00010 -0.00018 0.00021 -0.00003 0.00004 -0.00020 0.00016 0.00005 0.00053 0.00011 -0.00029 -0.00038 0.00023 -0.00019 0.00017 -0.00012 -0.00017 -0.00013 -0.00029 0.00057 -0.00027 -0.00012 0.00011 -0.00007 0.00038 -0.00003 0.00007 -0.00051 -0.00011 0.00038 -0.00001 0.00017 -0.00008 -0.00001 0.00007 -0.00029 0.00025 0.00003 -0.00011 -0.00001 0.00008 -0.00011 0.00032 -0.00021 0.00009 -0.00010 0.00002 -0.00020 0.00006 0.00001 0.00008 0.00013 -0.00008 -0.00011 0.00002 0.00000 0.00005 0.00010 -0.00005 -0.00168 -0.00160 -0.00125 -0.00256 -0.00249 -0.00214 0.00028 0.00060 0.00064 0.00136 0.00167 0.00171 0.00276 0.00301 0.00266 0.00471 0.00495 0.00460 -0.00258 -0.00282 -0.00260 -0.00430 -0.00454 -0.00433 0.00390 0.00376 0.00427 0.00300 0.00286 0.00338 -0.00066 -0.00130 0.00010 -0.00055 0.00098 -0.00020 0.00024 -0.00095 -0.00023 -0.00043 -0.00003 -0.00023 -0.00058 0.00049 -0.00078 0.00029 0.00047 0.00045 0.00051 0.00067 0.00066 0.00071 0.00085 0.00044 0.00067 0.00026 0.00052 -0.00054 0.00070 -0.00036 0.00050 0.00050 0.00055 0.00034 0.00034 0.00039 0.00034 0.00053 -0.00046 0.00077 0.00009 0.00023 -0.00021 -0.00039 -0.00026 -0.00070 -0.00031 -0.00018 -0.00062 0.00143 0.00106 0.00153 0.00107 0.00070 0.00117 0.00126 0.00089 0.00136 -0.00022 -0.00040 0.00036 0.00019 -0.00001 0.00042 -0.00076 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">0.00011 0.00012 0.00010 -0.00007 -0.00014 -0.00015 0.00016 0.00011 -0.00013 0.00013 -0.00002 -0.00005 -0.00006 -0.00005 0.00024 -0.00001 0.00001 0.00010 -0.00003 0.00002 -0.00006 -0.00002 -0.00004 0.00007 0.00005 -0.00008 0.00002 -0.00013 -0.00013 -0.00014 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00021 0.00033 0.00023 -0.00022 -0.00023 -0.00043 0.00008 -0.00014 0.00001 -0.00010 0.00011 -0.00002 0.00003 -0.00013 0.00009 0.00003 0.00026 0.00014 -0.00013 -0.00030 0.00010 -0.00007 0.00011 -0.00014 0.00005 -0.00017 -0.00012 0.00028 -0.00022 -0.00006 0.00015 -0.00004 0.00020 -0.00001 0.00008 -0.00035 -0.00004 0.00023 -0.00002 0.00009 -0.00001 -0.00003 0.00003 -0.00015 0.00015 0.00000 -0.00003 0.00000 0.00002 -0.00007 0.00018 -0.00011 0.00004 -0.00003 0.00000 -0.00009 0.00002 0.00004 0.00000 0.00008 -0.00006 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00128 -0.00115 -0.00107 -0.00187 -0.00175 -0.00167 0.00029 0.00051 0.00047 0.00096 0.00118 0.00114 0.00199 0.00215 0.00192 0.00312 0.00328 0.00306 -0.00180 -0.00195 -0.00181 -0.00284 -0.00299 -0.00284 0.00307 0.00285 0.00312 0.00197 0.00174 0.00202 -0.00003 -0.00045 0.00089 0.00047 0.00023 0.00009 -0.00069 -0.00084 -0.00066 -0.00091 -0.00041 -0.00066 -0.00280 0.00174 -0.00305 0.00149 0.00018 0.00022 0.00025 0.00043 0.00047 0.00050 0.00190 0.00057 0.00168 0.00035 0.00283 -0.00166 0.00305 -0.00144 0.00049 0.00047 0.00049 0.00030 0.00028 0.00030 0.00019 0.00042 0.00018 0.00033 -0.00176 -0.00154 -0.00171 -0.00198 -0.00177 -0.00193 -0.00187 -0.00166 -0.00182 0.00092 0.00067 0.00093 0.00067 0.00042 0.00068 0.00077 0.00053 0.00079 -0.00062 -0.00084 -0.00024 -0.00046 -0.00051 0.00090 -0.00100 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">2.40717 2.38876 2.80949 2.82648 1.94432 2.81621 2.81098 1.93486 2.79001 2.65818 2.61875 2.62109 2.67203 2.78886 2.71831 2.69745 2.79880 2.62370 2.57489 2.94038 2.09260 2.08676 2.08801 2.94574 2.08286 2.08942 2.09046 2.09423 2.65534 2.72011 2.05217 2.07782 2.08406 2.08388 2.07810 2.08292 2.08282 1.85171 1.94226 1.94815 1.92538 2.02756 2.03623 2.20287 2.22240 1.85662 2.09089 2.10170 2.09060 2.21829 2.05490 2.00999 1.81210 1.84143 1.94084 1.90147 1.93405 1.95686 1.88941 1.95586 1.86248 1.91095 1.92229 1.90412 1.90742 1.82187 1.92680 1.91207 1.98434 1.92929 1.88850 1.80230 1.94886 1.94000 1.95887 1.93050 1.88372 1.83558 2.29324 2.15407 2.20616 2.12593 1.95110 1.96935 2.12386 2.18953 2.12786 2.21211 1.94321 2.13562 2.11369 2.03387 1.87799 1.92081 1.91955 1.92495 1.92598 1.89474 1.87276 1.92105 1.92093 1.92998 1.93066 1.88877 0.45370 -1.64432 2.55781 -1.66860 2.51657 0.43551 -0.57708 -2.71593 1.48924 1.54144 -0.59741 -2.67543 -0.14840 1.95407 -2.21585 -2.51610 -0.41363 1.69964 -0.19969 -2.30793 1.87061 2.16377 0.05554 -2.04911 -1.93865 0.16685 2.22930 1.14076 -3.03693 -0.97447 3.09604 -0.07147 0.00597 3.12165 -3.09586 0.01537 -0.00654 3.10468 3.13265 -0.00431 -0.00913 3.13709 3.13868 -0.00400 -0.00272 3.13779 -3.13030 1.05489 -1.03178 0.01110 -2.08690 2.10962 -3.13398 0.00741 0.00432 -3.13748 -3.14057 0.00209 0.00425 -3.13628 0.00384 -2.09722 2.10566 -3.14066 1.04147 -1.03884 -3.13742 -0.00007 0.00412 -3.10575 -1.25368 2.95905 0.86548 2.98721 0.91674 -1.17682 0.83457 -1.23590 2.95373 0.47017 2.57159 -1.60672 2.57093 -1.61084 0.49403 -1.58435 0.51707 2.62194 3.13381 -0.00377 0.01551 -3.12207 0.01382 -3.12756 3.12544 -0.01593</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">0.000305 0.000046 0.009686 0.002527</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">-2.128111e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 15 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">16 17 9 11 27 9 12 28 10 13 15 14 17 18 16 17 19 14 15 10 20 21 22 12 23 24 25 26 14 16 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2738 1.264 1.4867 1.4957 1.029 1.4904 1.4874 1.0238 1.4765 1.4066 1.3858 1.387 1.414 1.4758 1.4383 1.4274 1.4811 1.3884 1.3626 1.556 1.1074 1.1043 1.1049 1.5588 1.1022 1.1057 1.1062 1.1083 1.4052 1.4395 1.086 1.0995 1.1028 1.1027 1.0997 1.1022 1.1022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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="67">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 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">9 9 11 9 9 12 10 10 13 14 14 17 16 16 17 14 3 3 3 4 4 10 5 5 5 9 9 21 3 3 3 12 12 23 4 4 4 11 11 25 5 5 14 6 6 8 5 5 8 1 1 7 2 2 6 6 6 6 30 30 31 7 7 7 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 27 27 12 28 28 13 15 15 17 18 18 17 19 19 15 4 10 20 10 20 20 9 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 14 16 16 8 13 13 8 29 29 7 13 13 6 7 7 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">106.0836 111.2644 111.6077 110.3288 116.1835 116.6925 126.2108 127.3418 106.376 119.8046 120.4118 119.7836 127.097 117.7444 115.1584 103.8241 105.4912 111.194 108.9534 110.83 112.1139 108.2593 112.0565 106.7203 109.4864 110.1489 109.1052 109.2711 104.3981 110.4014 109.545 113.6969 110.5289 108.2038 103.2598 111.681 111.1564 112.2215 110.6107 107.924 105.1717 131.395 123.4172 126.4119 121.7979 111.7897 112.8375 121.6878 125.4495 121.9213 126.7344 111.3443 122.36 121.1071 116.5321 107.6057 110.0532 109.9796 110.2916 110.3459 108.5639 107.3037 110.0673 110.0596 110.5778 110.6185 108.2207</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">11 11 11 27 27 27 9 9 9 27 27 27 12 12 12 28 28 28 9 9 9 28 28 28 13 13 13 15 15 15 10 10 15 15 10 10 13 13 17 17 18 18 14 14 18 18 14 14 14 17 17 17 17 17 19 19 16 16 19 19 16 16 16 17 17 17 15 15 14 14 3 3 3 4 4 4 20 20 20 3 3 3 23 23 23 24 24 24 5 5 16 16 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 14 14 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">4 10 20 4 10 20 12 23 24 12 23 24 3 10 20 3 10 20 11 25 26 11 25 26 9 21 22 9 21 22 14 16 14 16 8 29 8 29 8 13 8 13 2 7 2 7 30 31 32 30 31 32 1 13 1 13 2 6 2 6 33 34 35 33 34 35 6 13 5 29 5 21 22 5 21 22 5 21 22 4 25 26 4 25 26 4 25 26 6 8 6 8 1 7 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">26.068 -94.1466 146.6131 -95.4964 144.289 25.0487 -33.0807 -155.6405 85.2999 88.2633 -34.2965 -153.3561 -8.6169 111.8367 -127.0692 -144.3408 -23.8872 97.2069 -11.3383 -132.1229 107.2814 124.1378 3.3531 -117.2426 -111.2528 9.3966 127.5505 65.2477 -174.103 -55.949 177.3916 -4.0689 0.2909 178.8304 -177.3929 0.8755 -0.3353 177.9331 179.5257 -0.1944 -0.4999 179.7799 179.9934 -0.3289 0.0189 179.6966 -179.3632 60.428 -59.1311 0.6112 -119.5976 120.8432 -179.6726 0.3918 0.1511 -179.7845 -180.1034 0.2146 0.069 -179.613 0.1917 -120.1887 120.6169 -179.9636 59.6559 -59.5384 -179.7721 -0.0282 0.2259 -177.9654 -71.7298 169.6293 49.6863 171.2679 52.627 -67.316 47.9244 -70.7165 169.3405 26.8864 147.3028 -92.1118 147.2652 -92.3184 28.267 -90.8205 29.5958 150.1813 179.5897 -0.1678 0.9023 -178.8552 0.8207 -179.2475 179.1318</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="-0.431586"
                                 y3="2.307122"
                                 z3="0.690011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.592312"
                                 y3="0.480279"
                                 z3="-0.153176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.532309"
                                 y3="-1.080538"
                                 z3="-0.810781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.95411"
                                 y3="1.288943"
                                 z3="-0.591811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.711882"
                                 y3="-0.538641"
                                 z3="0.252311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.808803"
                                 y3="-0.972319"
                                 z3="-0.230076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.509603"
                                 y3="1.401072"
                                 z3="0.263925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.672282"
                                 y3="-2.291654"
                                 z3="-0.242022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.868498"
                                 y3="0.260238"
                                 z3="-0.714914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.915048"
                                 y3="0.259602"
                                 z3="0.518169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.875657"
                                 y3="-0.92836"
                                 z3="-0.164111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.222472"
                                 y3="0.577765"
                                 z3="-0.224662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.596203"
                                 y3="-0.02358"
                                 z3="0.198771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.430505"
                                 y3="-1.135794"
                                 z3="-0.10754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.625679"
                                 y3="-1.896053"
                                 z3="-0.021582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.083636"
                                 y3="1.316718"
                                 z3="0.412279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.391248"
                                 y3="0.318987"
                                 z3="-0.046975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.67328"
                                 y3="-2.134454"
                                 z3="-0.54837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.164072"
                                 y3="2.726165"
                                 z3="0.447712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.281577"
                                 y3="0.492994"
                                 z3="-1.643155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.604235"
                                 y3="1.310804"
                                 z3="0.765752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.436771"
                                 y3="-0.148048"
                                 z3="1.415061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.636288"
                                 y3="-1.557733"
                                 z3="-0.661241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.79627"
                                 y3="-1.284412"
                                 z3="0.884392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.660628"
                                 y3="0.942288"
                                 z3="0.721792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.958672"
                                 y3="0.791701"
                                 z3="-1.030106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.64674"
                                 y3="-1.3452"
                                 z3="-1.797433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.726194"
                                 y3="2.019794"
                                 z3="0.087452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.486211"
                                 y3="-2.560273"
                                 z3="-0.061915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.732037"
                                 y3="-1.817558"
                                 z3="-0.608177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.57327"
                                 y3="-2.909187"
                                 z3="0.232911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.375296"
                                 y3="-2.57738"
                                 z3="-1.515635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.402071"
                                 y3="3.49409"
                                 z3="0.679419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.892984"
                                 y3="2.683194"
                                 z3="1.275458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.701252"
                                 y3="3.019731"
                                 z3="-0.470831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.15669999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N6O2/c1-15-9-8(10(18)16(2)11(15)19)17(6-14-9)5-7-12-3-4-13-7/h6-7,12-13H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,11,12,10,15,9,13,14,16,17,3,4,8,6,7,5,1,2/E:(3,4)(12,13)/CRV:6.3,8.3,9.3,10.3,11.3,14.2,18.1,19.1/rA:35O1O1NNNNNN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s9;s3;s4s11;s5;s6s8s13;s5s8;s1s7s13;s2s6s7;s6;s7;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.621684 0.000000 5.425964 8.299281 0.000000 4.681248 8.595794 2.416672 0.000000 3.097978 5.416373 3.062454 3.816366 0.000000 4.153607 2.301491 6.368566 7.140109 3.579944 0.000000 2.306649 2.315062 6.619523 6.521077 3.760397 2.442651 0.000000 4.698442 4.801889 4.412355 5.860591 2.287647 2.511077 4.155473 0.000000 4.129661 7.485162 1.499172 1.500647 2.494940 5.829752 5.584228 4.390091 0.000000 3.119064 6.545620 2.485481 2.539561 1.468156 4.938853 4.576585 3.712287 1.558705 0.000000 6.274129 9.572190 1.498641 2.438977 4.202655 7.684869 7.755742 5.713516 2.396839 3.262203 0.000000 5.982949 9.815528 2.439294 1.499772 4.671112 8.179497 7.791119 6.556065 2.425359 3.404714 1.546725 0.000000 2.387590 4.043096 4.379608 4.801363 1.406855 2.445325 2.386415 2.311763 3.594374 2.547271 5.558018 5.864971 0.000000 3.672546 3.551169 5.012696 5.925196 2.252977 1.393357 2.781749 1.388884 4.560618 3.678501 6.309826 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2.713921 2.116687 5.067468 4.145316 4.379023 2.212334 1.123801 4.071941 3.822291 2.635142 3.994763 3.444038 2.711020 5.157429 6.438081 4.984089 2.632573 0.000000 3.844610 7.229258 2.650304 2.897377 2.116552 5.558952 5.309567 4.123976 2.211307 1.114804 3.008461 3.312948 3.270135 4.271976 2.898192 3.942636 6.026730 6.718154 6.369168 3.128531 1.800824 0.000000 7.319978 10.442025 2.162592 3.307281 5.111057 8.476330 8.715848 6.364938 3.311882 4.305966 1.105354 2.218602 6.475893 7.100999 5.062591 7.387306 9.240985 9.328098 9.850274 4.052619 5.149977 4.066344 0.000000 6.345658 9.609170 2.124329 3.083920 4.199753 7.692631 7.808494 5.673483 2.942793 3.289307 1.110150 2.208926 5.580192 6.307039 4.311464 6.446865 8.394867 8.631840 8.924263 3.983886 4.115618 2.672109 1.780257 0.000000 6.243305 10.300573 3.312151 2.181267 5.186873 8.735161 8.195901 7.175867 3.213301 3.812728 2.213668 1.104823 6.352510 7.435750 5.827478 6.761737 9.105820 9.909667 9.007367 4.148834 4.073335 3.473141 2.857180 2.394107 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           <atom elementType="N"
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                           <atom elementType="N"
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.678572"
                                 y3="-2.264091"
                                 z3="-0.179269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.864437"
                                 y3="0.309156"
                                 z3="-0.651508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.929998"
                                 y3="0.265352"
                                 z3="0.59185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.830738"
                                 y3="-0.959349"
                                 z3="-0.199769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.277442"
                                 y3="0.528343"
                                 z3="-0.330277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.604317"
                                 y3="0.009561"
                                 z3="0.239666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.417137"
                                 y3="-1.093327"
                                 z3="-0.072717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.600316"
                                 y3="-1.866208"
                                 z3="0.071279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.11504"
                                 y3="1.341618"
                                 z3="0.43184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.401063"
                                 y3="0.298373"
                                 z3="-0.086698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.612575"
                                 y3="-2.145395"
                                 z3="-0.570328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.214208"
                                 y3="2.697454"
                                 z3="0.401265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.253543"
                                 y3="0.577287"
                                 z3="-1.535374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.61106"
                                 y3="1.286901"
                                 z3="0.864162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.477379"
                                 y3="-0.184041"
                                 z3="1.439981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.531708"
                                 y3="-1.674367"
                                 z3="-0.660407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.705579"
                                 y3="-1.234751"
                                 z3="0.863762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.869756"
                                 y3="0.865283"
                                 z3="0.541127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.895592"
                                 y3="0.671801"
                                 z3="-1.238906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.607962"
                                 y3="-1.199974"
                                 z3="-1.895783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.82555"
                                 y3="2.006626"
                                 z3="0.24894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.475921"
                                 y3="-2.5081"
                                 z3="0.046589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.654713"
                                 y3="-1.80711"
                                 z3="-0.662482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.525746"
                                 y3="-2.904345"
                                 z3="0.225101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.268519"
                                 y3="-2.590114"
                                 z3="-1.518962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.438802"
                                 y3="3.436654"
                                 z3="0.649517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.966209"
                                 y3="2.639998"
                                 z3="1.205075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.72907"
                                 y3="2.973967"
                                 z3="-0.53322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.15669999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N6O2/c1-15-9-8(10(18)16(2)11(15)19)17(6-14-9)5-7-12-3-4-13-7/h6-7,12-13H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,11,12,10,15,9,13,14,16,17,3,4,8,6,7,5,1,2/E:(3,4)(12,13)/CRV:6.3,8.3,9.3,10.3,11.3,14.2,18.1,19.1/rA:35O1O1NNNNNN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s9;s3;s4s11;s5;s6s8s13;s5s8;s1s7s13;s2s6s7;s6;s7;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.717107 0.000000 5.449293 8.310119 0.000000 4.714899 8.673571 2.369575 0.000000 3.131657 5.462958 3.100953 3.814782 0.000000 4.201629 2.347428 6.326932 7.137669 3.564315 0.000000 2.372496 2.345131 6.601144 6.564978 3.755680 2.416654 0.000000 4.738606 4.817465 4.424076 5.856061 2.289714 2.477407 4.121060 0.000000 4.138247 7.523939 1.486665 1.490353 2.515241 5.810016 5.583032 4.404262 0.000000 3.180161 6.629582 2.510733 2.508267 1.476480 4.946883 4.622196 3.714478 1.555968 0.000000 6.309443 9.583521 1.495744 2.388690 4.189584 7.619378 7.748191 5.661737 2.383173 3.246668 0.000000 6.103670 9.923951 2.413828 1.487422 4.740554 8.203966 7.885359 6.579863 2.444142 3.482078 1.558783 0.000000 2.426509 4.094031 4.381813 4.808856 1.406580 2.439785 2.376583 2.313118 3.593912 2.571423 5.538205 5.932037 0.000000 3.696503 3.589845 4.989694 5.908469 2.233307 1.387042 2.742055 1.388351 4.542448 3.673005 6.250603 6.893007 1.405212 0.000000 4.421701 5.749858 3.176257 4.640450 1.385790 3.519684 4.525852 1.362586 3.221936 2.565657 4.335012 5.269785 2.235622 2.165224 0.000000 1.273761 3.696147 5.350072 5.177639 2.593905 2.929000 1.438337 3.683082 4.251571 3.233606 6.406689 6.488919 1.439494 2.504954 3.655488 0.000000 3.710069 1.264012 7.074433 7.460734 4.200647 1.414006 1.427434 3.739886 6.290915 5.374173 8.328097 8.684968 2.830497 2.423425 4.552077 2.565763 0.000000 5.677440 2.831668 7.213984 8.331762 4.700080 1.475827 3.781257 2.962328 6.926983 6.154874 8.534258 9.286491 3.788079 2.484836 4.270603 4.404688 2.500128 0.000000 2.810715 2.722387 7.782245 7.391874 5.060215 3.744118 1.481057 5.602089 6.615302 5.693355 8.857461 8.794790 3.749988 4.221865 5.957054 2.499146 2.455323 4.955388 0.000000 3.955427 7.023279 2.122715 2.165650 2.662432 5.430640 5.176247 4.302295 1.107386 2.174182 3.284361 3.255553 3.411810 4.290012 3.359339 3.975108 5.843888 6.538780 6.175919 0.000000 2.328942 6.403653 3.455841 2.710100 2.082688 5.064686 4.198685 4.352092 2.196405 1.104281 4.067421 3.929943 2.632392 3.963989 3.404756 2.760710 5.196413 6.412861 5.048480 2.583429 0.000000 3.949115 7.344481 2.676989 2.810577 2.118805 5.581897 5.392836 4.112008 2.183434 1.104947 2.971225 3.388460 3.312868 4.275782 2.868170 4.031062 6.092583 6.706400 6.463445 3.079360 1.801596 0.000000 7.351686 10.409691 2.145091 3.325966 5.068946 8.360950 8.680245 6.256744 3.323970 4.278197 1.102178 2.241778 6.426239 6.997816 4.989067 7.380273 9.165983 9.156849 9.835192 4.072085 5.144404 3.995200 0.000000 6.290682 9.567497 2.136926 2.905995 4.105382 7.579353 7.730870 5.580012 2.840686 3.166717 1.105716 2.204826 5.489335 6.195533 4.228469 6.379956 8.304907 8.489851 8.854330 3.879667 3.991838 2.529998 1.788530 0.000000 6.492751 10.550961 3.341071 2.156824 5.353616 8.884271 8.431310 7.293322 3.280792 3.985497 2.226605 1.106213 6.537336 7.570453 5.953889 7.001872 9.309331 10.010700 9.267946 4.179927 4.291690 3.662955 2.829803 2.422715 0.000000 6.851947 10.591859 2.944842 2.151894 5.555634 8.893971 8.594437 7.277495 3.108770 4.386662 2.207798 1.108285 6.698773 7.612600 6.016479 7.238026 9.375224 9.939257 9.475331 3.655318 4.812323 4.426407 2.443681 3.077708 1.790703 0.000000 6.009108 8.584612 1.028966 2.888625 3.729096 6.612025 7.004687 4.738474 2.092492 3.339321 2.104648 2.867935 4.875081 5.346640 3.655015 5.846731 7.392176 7.401811 8.185865 2.263405 4.217755 3.665741 2.334952 2.970026 3.914017 3.027917 0.000000 4.309805 8.622940 3.241513 1.023830 4.013363 7.268155 6.395473 6.221696 2.148476 2.596679 3.163661 2.151465 4.859226 6.099093 5.043069 4.988499 7.433352 8.557814 7.075214 2.774526 2.408416 2.834637 4.157835 3.414525 2.359409 2.877589 3.863867 0.000000 5.295123 6.812471 2.689235 4.557639 2.163509 4.543247 5.598988 2.179998 3.217491 2.862784 3.703258 4.879916 3.271588 3.222669 1.085965 4.656375 5.628413 5.138573 7.015761 3.553437 3.884420 2.888894 4.200519 3.566494 5.561481 5.594441 3.166955 5.093570 0.000000 6.101699 2.317063 8.201131 9.175448 5.598873 2.090139 3.937159 4.031380 7.811294 7.016186 9.534495 10.208448 4.529887 3.367374 5.306339 4.862233 2.517186 1.099537 4.847443 7.360115 7.152864 7.610614 10.187286 9.501162 10.924963 10.852936 8.376243 9.342919 6.211187 0.000000 6.139933 3.582483 7.365533 8.618315 4.858337 2.123794 4.404570 2.946157 7.206211 6.320335 8.590364 9.465090 4.126235 2.795481 4.257438 4.886967 3.220275 1.102838 5.613220 6.972892 6.660460 6.701754 9.183379 8.423191 10.128447 10.183013 7.634974 8.840801 5.020513 1.807289 0.000000 6.144947 3.594878 6.983069 8.287964 4.848732 2.122800 4.411295 2.934092 6.838962 6.295538 8.366459 9.174487 4.116924 2.785608 4.245090 4.888928 3.226811 1.102749 5.625709 6.365993 6.672393 6.896367 8.889303 8.432118 9.984579 9.731365 7.025702 8.636048 4.996738 1.807813 1.790715 0.000000 2.261417 3.801004 7.581364 6.871278 5.051675 4.505831 2.090859 6.023603 6.292714 5.398786 8.537702 8.304138 3.908744 4.699591 6.139295 2.487751 3.364040 5.833099 1.099682 5.913360 4.590087 6.156550 9.558633 8.538742 8.698036 8.981797 8.033694 6.437977 7.143436 5.841974 6.447469 6.458535 0.000000 3.566541 2.688088 8.575094 8.238288 5.696245 4.059504 2.128079 6.064244 7.452345 6.385940 9.608078 9.605284 4.376474 4.697684 6.514947 3.226894 2.733363 5.116356 1.102232 7.102826 5.749176 7.039191 10.597367 9.504213 10.016818 10.349007 9.040396 7.875713 7.580354 4.872225 5.647486 5.938116 1.810049 0.000000 3.572323 2.685522 8.266510 7.905667 5.700713 4.062515 2.127944 6.071908 7.112633 6.373965 9.426160 9.334856 4.375972 4.701062 6.521986 3.229405 2.732357 5.120822 1.102182 6.522273 5.771989 7.237856 10.362683 9.529332 9.886265 9.921295 8.550462 7.656358 7.581634 4.871573 5.930510 5.669462 1.810452 1.785900 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8337427 0.2037863 0.1687530</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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9418 LenP2D= 30511.</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= 222 RedAO= T EigKep= 1.45D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35.</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">-906.230131292569</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.910464562383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.319666730186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.494202568973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.583738006590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.559619814190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065417245217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.577611419261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017991605071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.586037164356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008425745095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.586940112650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000902948293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.586982736784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042624134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.586992453640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009716856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.587025000802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032547162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.587024415641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000585161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.587025429310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001013669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.587025495962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.587025534834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.587025538000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.587025538156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.587025538139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-906.587025538</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">9.026332994508e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.054993447361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.775881708305e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 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">1.94624684e+00 -3.60195887e-01 1.46331110e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 7 7 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045615296 0.062221143 0.017774680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065602252 0.012316164 -0.005103591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003200860 0.010115118 -0.011186077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226545 -0.011949300 0.008682746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005218896 0.000514671 0.001395585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004801442 -0.003858389 -0.000172017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004618344 -0.003845258 -0.001418844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001574701 -0.001853120 -0.000428397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006077351 0.001040696 -0.003128365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006053031 0.012295664 0.005243992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002862964 -0.007212696 0.010766175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011004646 0.009651663 -0.012837644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008349408 -0.013059704 -0.003877506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012601700 0.015155192 0.004035448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014717972 0.000483825 -0.000080515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036650187 -0.051282861 -0.014272749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055346238 -0.013161331 0.003753093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002131152 -0.000760328 -0.000433439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000444138 0.001503758 0.000284755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001914144 -0.008097092 0.009063858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001225317 -0.012028957 -0.004282510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000205723 0.000592996 -0.006342119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002825888 0.000293413 -0.000655029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001861731 0.002455477 -0.001359664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000941107 0.000185519 0.001813236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001073408 -0.003853842 0.003655296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001053656 -0.001054749 -0.002578526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003388534 0.005475362 0.001276861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012830 0.003308241 0.000378174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006073325 0.003196758 0.001295205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001121024 0.001012707 -0.000267120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022563 0.000804970 0.000876194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000828233 -0.007134405 -0.001223447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102788 -0.001586298 -0.000963087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000215760 -0.001885009 0.000315348</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065602252</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014154217</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600420833249</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600505611347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084778098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600503125685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002485662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600540812096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037686410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600540699923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000112172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600541124416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000424493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600541283101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600541348266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600541349380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600541349426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600541349425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-906.600541349</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.024984882858e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.052999428069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.774910681037e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.746787 -18.741838 -14.077625 -14.064624 -14.058015 -14.006945 -14.006824 -13.993206 -10.038582 -10.020819 -9.981137 -9.973818 -9.969481 -9.952187 -9.950318 -9.939125 -9.935738 -9.929105 -9.921360 -0.983789 -0.960714 -0.950405 -0.894049 -0.886381 -0.856954 -0.827908 -0.784038 -0.730228 -0.704465 -0.667858 -0.657894 -0.647434 -0.599580 -0.585056 -0.566623 -0.563513 -0.543420 -0.520610 -0.493673 -0.481167 -0.464096 -0.455265 -0.446748 -0.431935 -0.416085 -0.405247 -0.403547 -0.403165 -0.395593 -0.384293 -0.377874 -0.375405 -0.368842 -0.360222 -0.357741 -0.350803 -0.344564 -0.343010 -0.341595 -0.334477 -0.326874 -0.283379 -0.248456 -0.243169 -0.235338 -0.231239 -0.213912 -0.206013 -0.196358 -0.180875 -0.071423 -0.026017 -0.011125 0.041659 0.058644 0.068276 0.074746 0.078194 0.083038 0.084043 0.089291 0.093434 0.102527 0.107445 0.114975 0.122283 0.127149 0.134892 0.138434 0.151078 0.154027 0.158514 0.165585 0.173028 0.174290 0.179758 0.180898 0.186062 0.194948 0.197793 0.202128 0.206009 0.207641 0.226718 0.230085 0.240948 0.245683 0.249859 0.258585 0.260128 0.267826 0.277990 0.284212 0.286528 0.292368 0.295845 0.309223 0.315104 0.325572 0.327623 0.338607 0.346915 0.352502 0.358420 0.363500 0.367621 0.376788 0.387462 0.392795 0.394548 0.404350 0.415494 0.424206 0.432577 0.442758 0.448850 0.456794 0.478912 0.481882 0.491183 0.512859 0.525375 0.536548 0.552635 0.575495 0.587867 0.598320 0.616187 0.623810 0.650259 0.666442 0.680062 0.700370 0.712063 0.735043 0.748848 0.764359 0.770401 0.785154 0.793656 0.800771 0.810547 0.819589 0.828454 0.864236 0.868692 0.876407 0.889932 0.896539 0.906723 0.924972 0.953388 0.955976 0.963764 0.983153 0.991283 1.022754 1.036926 1.040493 1.065272 1.069142 1.076579 1.089290 1.118449 1.124134 1.142601 1.157036 1.167880 1.172119 1.205510 1.244388 1.259204 1.273664 1.282061 1.341398 1.418931 1.443186 1.450557 1.489909 1.532684 1.553542 1.680285 1.718509 22.317619 22.396091 22.457504 22.490552 22.528426 22.556649 22.563859 22.588682 22.601667 22.630737 22.706978 31.460854 31.475618 31.492724 31.499144 31.502341 31.563533 41.552951 41.562594</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.117664 29.117551 22.044798 22.044930 22.045714 22.046858 22.049015 22.048778 15.959123 15.956764 15.952760 15.960463 15.954801 15.951351 15.956397 15.958615 15.959392 15.957096 15.956999 2.126806 2.039266 2.419019 2.061761 1.787366 2.189626 2.039273 1.954516 1.711559 1.622298 1.653476 1.645905 1.695320 1.814578 1.705250 1.600692 1.527803 1.550394 1.504142 1.127780 1.657527 1.318826 1.401213 1.190644 1.588764 1.254911 1.740714 1.442759 1.183109 1.259477 1.371963 1.593057 1.751316 1.929674 1.352767 1.442631 1.406848 1.347902 1.580767 1.522826 1.436977 1.202173 1.642513 1.679360 2.087006 2.236939 2.031342 2.410901 1.791654 1.871308 1.705479 1.988311 2.219993 2.020181 1.206794 1.593272 1.834679 1.945133 1.469635 1.553802 1.420579 1.651191 1.399185 1.473123 1.531254 1.373977 1.598030 1.536242 1.561747 1.551221 1.671276 1.732871 1.953838 1.401621 0.960484 1.602135 1.014854 1.409505 1.567627 1.429414 1.406395 1.593529 1.585901 1.572147 1.224836 1.454660 1.335520 1.514157 1.824190 1.813172 1.635483 1.423031 1.696501 2.105929 2.047935 1.587784 1.702702 1.586177 1.477207 2.145742 2.183086 2.363492 1.987109 2.352188 2.565653 2.192979 2.143332 1.464332 2.005161 2.127111 2.170246 2.080077 1.787018 2.289899 1.985215 2.392190 2.079884 2.429040 1.965081 2.851589 2.001201 2.038003 2.289800 3.346311 2.684292 2.362781 2.483558 2.085824 2.093707 2.258273 2.342722 2.081992 2.341527 2.245789 2.407155 2.395015 2.313939 2.544974 2.707921 2.636761 2.496898 2.435568 2.698586 2.667852 2.868023 2.897789 2.744558 2.883009 2.775862 2.941785 2.860153 2.907951 2.807084 2.952320 2.800907 2.688086 2.924740 2.701282 2.718862 2.787812 2.666151 2.616902 2.654157 2.559750 2.803300 2.771764 2.769020 2.874167 2.841308 2.770629 2.865736 2.801481 3.034845 2.996491 3.022796 3.146244 3.829166 4.100562 3.599101 3.982059 3.653927 4.094859 5.188828 5.195113 57.403255 57.401419 57.406381 57.399103 57.410211 57.393394 57.395205 57.397300 57.379972 57.390921 57.397072 80.074168 80.073952 80.071623 80.072766 80.072569 80.069305 105.844585 105.842883</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.024984882858D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2625S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T14:21:48.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.255644 -0.233709 -0.324804 -0.301665 -0.145917 -0.171864 -0.234036 -0.106351 -0.176286 -0.428840 -0.442886 -0.414428 0.097974 0.081504 -0.187843 0.199134 0.208946 -0.614438 -0.606956 0.264223 0.266214 0.239559 0.240376 0.224650 0.220225 0.225839 0.281953 0.269717 0.298900 0.267626 0.246657 0.246301 0.267342 0.249200 0.249326</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="65">-14.00695 -14.00682 -13.99321 -10.03858 -10.02082 -9.98114 -9.97382 -9.96948 -9.95219 -9.95032 -9.93913 -9.93574 -9.92911 -9.92136 -0.98379 -0.96071 -0.95041 -0.89405 -0.88638 -0.85695 -0.82791 -0.78404 -0.73023 -0.70446 -0.66786 -0.65789 -0.64743 -0.59958 -0.58506 -0.56662 -0.56351 -0.54342 -0.52061 -0.49367 -0.48117 -0.46410 -0.45526 -0.44675 -0.43193 -0.41608 -0.40525 -0.40355 -0.40317 -0.39559 -0.38429 -0.37787 -0.37540 -0.36884 -0.36022 -0.35774 -0.35080 -0.34456 -0.34301 -0.34159 -0.33448 -0.32687 -0.28338 -0.24846 -0.24317 -0.23534 -0.23124 -0.21391 -0.20601 -0.19636 -0.18087</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">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   N  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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13252 0.85919 0.97020 0.86886 1.21059 1.11275 1.05354 0.39440 0.29851 0.39094 1.13251 0.85919 0.97176 0.85980 1.02022 1.28640 1.07642 0.22892 0.43227 0.40320 1.15944 0.83092 0.84063 0.76758 0.98371 1.05364 0.98635 0.22303 0.30790 0.16696 1.15930 0.83111 0.82810 0.73735 0.88015 1.00089 1.17802 0.09358 0.23326 0.38807 1.15923 0.83095 0.83219 0.71479 0.97864 0.99107 1.10890 0.07666 0.06561 0.39284 1.15913 0.83109 0.82205 0.70346 0.97270 0.97393 1.15667 0.05067 0.08274 0.39853 1.15926 0.83099 0.82692 0.72144 0.96495 0.96710 1.13301 0.07193 0.12749 0.42030 1.15981 0.83026 0.88709 0.77328 0.91739 1.08328 0.90847 -0.02994 0.26051 0.31024 1.17448 0.81411 0.74410 0.55420 0.85663 0.76754 0.91780 0.05571 0.05974 0.19925 1.17431 0.81410 0.73582 0.65884 0.80473 0.92451 0.91547 0.07880 0.19020 0.13288 1.17436 0.81426 0.73546 0.62209 0.81042 0.89588 0.91811 0.12401 0.13259 0.22242 1.17437 0.81431 0.73492 0.60810 0.83269 0.83867 0.94816 0.09812 0.08888 0.25470 1.17412 0.81406 0.74535 0.33955 0.81559 0.92518 0.91995 -0.05538 -0.04003 0.23226 1.17425 0.81406 0.76490 0.31188 0.85622 0.89842 0.84933 -0.03683 0.08296 0.20775 1.17441 0.81415 0.78259 0.44326 0.93294 0.82994 0.80274 0.08758 0.11558 0.20302 1.17448 0.81398 0.78668 0.20153 0.83095 0.90047 0.77552 0.07691 0.09078 0.16311 1.17443 0.81441 0.78622 0.15693 0.86398 0.83646 0.80476 0.04815 0.14024 0.16416 1.17423 0.81436 0.73588 0.70876 0.91456 0.82670 0.95390 0.17227 0.10230 0.20904 1.17424 0.81434 0.73552 0.70245 0.94093 0.78867 0.96311 0.15883 0.10446 0.21904 0.51864 0.22337 0.50394 0.22600 0.51214 0.24961 0.51511 0.24360 0.51697 0.26085 0.51470 0.26863 0.51675 0.26605 0.50378 0.21209 0.50141 0.22179 0.50619 0.19863 0.50343 0.22725 0.50909 0.24337 0.50915 0.24383 0.50415 0.22864 0.50852 0.24136 0.50853 0.24133</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.291496 -0.270684 -0.320161 -0.329822 -0.150877 -0.150971 -0.223391 -0.100397 -0.143535 -0.429656 -0.449590 -0.392925 0.129348 0.077063 -0.186209 0.185589 0.210251 -0.612010 -0.601586 0.257981 0.270061 0.238241 0.241285 0.222180 0.216672 0.217209 0.284133 0.276797 0.295178 0.269313 0.247534 0.247017 0.267211 0.250112 0.250137</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.12908222e+00 -5.17054309e-01 7.23344827e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.4116 -1.3142 0.1839</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5719</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.8852 -117.9313 -109.1529</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0642 1.0096 1.9699</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7713 -7.2748 1.5035 -2.0642 1.0096 1.9699</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">175.9854 5.0810 9.3222 -24.7164 -35.1072 18.4537 3.6744 -8.5097 6.3145 9.5881</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6438.0265 -1596.7004 -271.4813 113.1791 92.4695 42.1361 -114.1233 95.8693 -98.6927 -1183.1515 -1056.7183 -306.7582 65.2888 57.9949 5.3814</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">-906.6005413</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.894E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.167E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2907962,-5.4086303,1.1178341,-1.5346455,0.7506126,1.4645366</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H16N6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1290822 -0.5170543 0.0723345</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="-0.44092887"
                        y3="2.38027305"
                        z3="0.73056157">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000092532 0.000187631 0.000137032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000267338 0.000088235 -0.000265769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000076771 0.000201018 -0.000030804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000110749 0.000241023 -0.000129597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000072558 0.000038305 0.000122588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000036027 0.000009600 -0.000131588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000140100 0.000024315 -0.000118391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000065490 -0.000088774 0.000018913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000025591 -0.000300428 -0.000102337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019526 -0.000047162 0.000078085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000070596 -0.000127923 -0.000065024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000193559 -0.000049274 0.000039806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000055418 0.000069317 -0.000081233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000067792 0.000192297 0.000045106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000051630 -0.000047094 -0.000026708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000438 -0.000290560 -0.000281302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000376658 -0.000191432 0.000615733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000028472 -0.000007192 -0.000025348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018660 0.000059900 0.000007973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000021516 0.000040371 0.000022185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000359 0.000020575 -0.000017389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015865 -0.000006958 -0.000012463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000027935 -0.000001312 0.000030710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011007 0.000015248 0.000010242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017149 0.000012457 -0.000010588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000071756 -0.000014378 0.000005645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000023744 -0.000021644 0.000078735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003845 -0.000003368 0.000083325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003127 0.000024199 -0.000013463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002118 0.000009425 0.000021570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005318 0.000003498 0.000007938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000011227 -0.000016473 0.000019433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000012862 -0.000004548 -0.000022089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009462 -0.000012589 -0.000012079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000010662 -0.000006303 0.000001154</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.64578208"
                        y3="0.46849194"
                        z3="-0.22620295"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.50456097"
                        y3="-1.01135522"
                        z3="-0.88955085"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.98872747"
                        y3="1.26348368"
                        z3="-0.43614357"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.69973065"
                        y3="-0.50914972"
                        z3="0.33381504"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.78854162"
                        y3="-0.96710781"
                        z3="-0.2376531"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.53997432"
                        y3="1.38846513"
                        z3="0.24162197"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.67857192"
                        y3="-2.26409087"
                        z3="-0.17926944"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.86443675"
                        y3="0.30915606"
                        z3="-0.65150845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.92999783"
                        y3="0.26535243"
                        z3="0.59185031"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.8307382"
                        y3="-0.95934921"
                        z3="-0.19976912"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.27744241"
                        y3="0.52834321"
                        z3="-0.33027713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.60431723"
                        y3="0.00956138"
                        z3="0.23966619"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.41713669"
                        y3="-1.09332726"
                        z3="-0.07271676"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.60031591"
                        y3="-1.86620781"
                        z3="0.07127898"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.11504039"
                        y3="1.34161771"
                        z3="0.43183957"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.40106318"
                        y3="0.29837337"
                        z3="-0.08669848"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.61257487"
                        y3="-2.14539498"
                        z3="-0.57032812"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.21420832"
                        y3="2.69745385"
                        z3="0.40126512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.25354282"
                        y3="0.57728699"
                        z3="-1.53537398"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.61106033"
                        y3="1.28690099"
                        z3="0.8641617"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.47737941"
                        y3="-0.18404121"
                        z3="1.43998106"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.53170772"
                        y3="-1.67436694"
                        z3="-0.66040666"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.70557856"
                        y3="-1.2347513"
                        z3="0.86376161"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.86975587"
                        y3="0.8652834"
                        z3="0.54112653"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.89559232"
                        y3="0.67180118"
                        z3="-1.23890564"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.60796217"
                        y3="-1.19997436"
                        z3="-1.89578253"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.82555025"
                        y3="2.0066259"
                        z3="0.24894021"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.47592067"
                        y3="-2.50810011"
                        z3="0.04658901"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.65471331"
                        y3="-1.80710994"
                        z3="-0.66248164"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.52574631"
                        y3="-2.90434531"
                        z3="0.225101"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.26851946"
                        y3="-2.59011447"
                        z3="-1.51896152"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.43880215"
                        y3="3.43665428"
                        z3="0.64951695"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.96620855"
                        y3="2.6399978"
                        z3="1.205075"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.72907004"
                        y3="2.97396718"
                        z3="-0.53321988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.15669999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N6O2/c1-15-9-8(10(18)16(2)11(15)19)17(6-14-9)5-7-12-3-4-13-7/h6-7,12-13H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,11,12,10,15,9,13,14,16,17,3,4,8,6,7,5,1,2/E:(3,4)(12,13)/CRV:6.3,8.3,9.3,10.3,11.3,14.2,18.1,19.1/rA:35O1O1NNNNNN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s9;s3;s4s11;s5;s6s8s13;s5s8;s1s7s13;s2s6s7;s6;s7;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s18;s18;s18;s19;s19;s19;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225052</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H16N6O2)]</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="-0.44093"
                        y3="2.38027"
                        z3="0.73056"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.64578"
                        y3="0.46849"
                        z3="-0.2262"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.50456"
                        y3="-1.01136"
                        z3="-0.88955"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.98873"
                        y3="1.26348"
                        z3="-0.43614"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.69973"
                        y3="-0.50915"
                        z3="0.33382"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.78854"
                        y3="-0.96711"
                        z3="-0.23765"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.53997"
                        y3="1.38847"
                        z3="0.24162"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.67857"
                        y3="-2.26409"
                        z3="-0.17927"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.86444"
                        y3="0.30916"
                        z3="-0.65151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9300"
                        y3="0.26535"
                        z3="0.59185"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.83074"
                        y3="-0.95935"
                        z3="-0.19977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.27744"
                        y3="0.52834"
                        z3="-0.33028"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.60432"
                        y3="0.00956"
                        z3="0.23967"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.41714"
                        y3="-1.09333"
                        z3="-0.07272"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.60032"
                        y3="-1.86621"
                        z3="0.07128"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.11504"
                        y3="1.34162"
                        z3="0.43184"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.40106"
                        y3="0.29837"
                        z3="-0.0867"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.61258"
                        y3="-2.1454"
                        z3="-0.57033"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.21421"
                        y3="2.69745"
                        z3="0.40127"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.25354"
                        y3="0.57729"
                        z3="-1.53537"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.61106"
                        y3="1.2869"
                        z3="0.86416"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.47738"
                        y3="-0.18404"
                        z3="1.43998"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.53171"
                        y3="-1.67437"
                        z3="-0.66041"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.70558"
                        y3="-1.23475"
                        z3="0.86376"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.86976"
                        y3="0.86528"
                        z3="0.54113"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.89559"
                        y3="0.6718"
                        z3="-1.23891"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.60796"
                        y3="-1.19997"
                        z3="-1.89578"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.82555"
                        y3="2.00663"
                        z3="0.24894"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.47592"
                        y3="-2.5081"
                        z3="0.04659"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.65471"
                        y3="-1.80711"
                        z3="-0.66248"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.52575"
                        y3="-2.90435"
                        z3="0.2251"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.26852"
                        y3="-2.59011"
                        z3="-1.51896"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4388"
                        y3="3.43665"
                        z3="0.64952"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.96621"
                        y3="2.6400"
                        z3="1.20508"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.72907"
                        y3="2.97397"
                        z3="-0.53322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C11H16N6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.15669999999983</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/C11H16N6O2/c1-15-9-8(10(18)16(2)11(15)19)17(6-14-9)5-7-12-3-4-13-7/h6-7,12-13H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,11,12,10,15,9,13,14,16,17,3,4,8,6,7,5,1,2/E:(3,4)(12,13)/CRV:6.3,8.3,9.3,10.3,11.3,14.2,18.1,19.1/rA:35O1O1NNNNNN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s9;s3;s4s11;s5;s6s8s13;s5s8;s1s7s13;s2s6s7;s6;s7;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s18;s18;s18;s19;s19;s19;/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-3154.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=000225052-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225052</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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">0.000632 0.000148 0.096791 0.024203</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.521530e-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">1468.9897295091</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-0.440929"
                                 y3="2.380273"
                                 z3="0.730562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.645782"
                                 y3="0.468492"
                                 z3="-0.226203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.504561"
                                 y3="-1.011355"
                                 z3="-0.889551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.988727"
                                 y3="1.263484"
                                 z3="-0.436144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.699731"
                                 y3="-0.50915"
                                 z3="0.333815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.788542"
                                 y3="-0.967108"
                                 z3="-0.237653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.539974"
                                 y3="1.388465"
                                 z3="0.241622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.678572"
                                 y3="-2.264091"
                                 z3="-0.179269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.864437"
                                 y3="0.309156"
                                 z3="-0.651508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.929998"
                                 y3="0.265352"
                                 z3="0.59185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.830738"
                                 y3="-0.959349"
                                 z3="-0.199769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.277442"
                                 y3="0.528343"
                                 z3="-0.330277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.604317"
                                 y3="0.009561"
                                 z3="0.239666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.417137"
                                 y3="-1.093327"
                                 z3="-0.072717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.600316"
                                 y3="-1.866208"
                                 z3="0.071279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.11504"
                                 y3="1.341618"
                                 z3="0.43184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.401063"
                                 y3="0.298373"
                                 z3="-0.086698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.612575"
                                 y3="-2.145395"
                                 z3="-0.570328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.214208"
                                 y3="2.697454"
                                 z3="0.401265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.253543"
                                 y3="0.577287"
                                 z3="-1.535374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.61106"
                                 y3="1.286901"
                                 z3="0.864162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.477379"
                                 y3="-0.184041"
                                 z3="1.439981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.531708"
                                 y3="-1.674367"
                                 z3="-0.660407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.705579"
                                 y3="-1.234751"
                                 z3="0.863762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.869756"
                                 y3="0.865283"
                                 z3="0.541127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.895592"
                                 y3="0.671801"
                                 z3="-1.238906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.607962"
                                 y3="-1.199974"
                                 z3="-1.895783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.82555"
                                 y3="2.006626"
                                 z3="0.24894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.475921"
                                 y3="-2.5081"
                                 z3="0.046589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.654713"
                                 y3="-1.80711"
                                 z3="-0.662482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.525746"
                                 y3="-2.904345"
                                 z3="0.225101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.268519"
                                 y3="-2.590114"
                                 z3="-1.518962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.438802"
                                 y3="3.436654"
                                 z3="0.649517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.966209"
                                 y3="2.639998"
                                 z3="1.205075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.72907"
                                 y3="2.973967"
                                 z3="-0.53322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.15669999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N6O2/c1-15-9-8(10(18)16(2)11(15)19)17(6-14-9)5-7-12-3-4-13-7/h6-7,12-13H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,11,12,10,15,9,13,14,16,17,3,4,8,6,7,5,1,2/E:(3,4)(12,13)/CRV:6.3,8.3,9.3,10.3,11.3,14.2,18.1,19.1/rA:35O1O1NNNNNN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s9;s3;s4s11;s5;s6s8s13;s5s8;s1s7s13;s2s6s7;s6;s7;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.717107 0.000000 5.449293 8.310118 0.000000 4.714899 8.673571 2.369575 0.000000 3.131657 5.462958 3.100952 3.814782 0.000000 4.201629 2.347428 6.326932 7.137669 3.564316 0.000000 2.372496 2.345131 6.601143 6.564977 3.755680 2.416654 0.000000 4.738606 4.817465 4.424076 5.856061 2.289714 2.477407 4.121060 0.000000 4.138247 7.523939 1.486665 1.490353 2.515241 5.810017 5.583032 4.404262 0.000000 3.180161 6.629582 2.510733 2.508267 1.476480 4.946883 4.622196 3.714478 1.555967 0.000000 6.309442 9.583520 1.495744 2.388690 4.189583 7.619378 7.748190 5.661737 2.383173 3.246667 0.000000 6.103670 9.923950 2.413828 1.487423 4.740554 8.203966 7.885358 6.579863 2.444141 3.482078 1.558783 0.000000 2.426510 4.094031 4.381812 4.808856 1.406580 2.439786 2.376583 2.313118 3.593912 2.571423 5.538205 5.932037 0.000000 3.696503 3.589845 4.989694 5.908469 2.233307 1.387042 2.742055 1.388352 4.542448 3.673006 6.250603 6.893007 1.405212 0.000000 4.421702 5.749858 3.176257 4.640450 1.385790 3.519684 4.525852 1.362586 3.221936 2.565657 4.335012 5.269785 2.235622 2.165224 0.000000 1.273760 3.696148 5.350072 5.177638 2.593905 2.929001 1.438337 3.683082 4.251571 3.233606 6.406688 6.488919 1.439495 2.504955 3.655489 0.000000 3.710069 1.264012 7.074433 7.460734 4.200647 1.414005 1.427434 3.739886 6.290915 5.374172 8.328097 8.684968 2.830497 2.423425 4.552077 2.565764 0.000000 5.677440 2.831668 7.213985 8.331762 4.700080 1.475826 3.781257 2.962328 6.926983 6.154874 8.534258 9.286490 3.788079 2.484836 4.270604 4.404689 2.500127 0.000000 2.810715 2.722387 7.782244 7.391874 5.060215 3.744118 1.481057 5.602089 6.615302 5.693356 8.857460 8.794789 3.749989 4.221865 5.957054 2.499146 2.455323 4.955389 0.000000 3.955427 7.023279 2.122714 2.165649 2.662432 5.430641 5.176247 4.302296 1.107386 2.174182 3.284361 3.255552 3.411809 4.290013 3.359339 3.975108 5.843888 6.538781 6.175919 0.000000 2.328942 6.403652 3.455841 2.710100 2.082688 5.064687 4.198685 4.352092 2.196405 1.104282 4.067421 3.929943 2.632392 3.963988 3.404756 2.760710 5.196412 6.412861 5.048479 2.583430 0.000000 3.949114 7.344480 2.676989 2.810578 2.118804 5.581897 5.392835 4.112007 2.183434 1.104946 2.971226 3.388459 3.312867 4.275782 2.868170 4.031062 6.092582 6.706399 6.463444 3.079360 1.801596 0.000000 7.351686 10.409692 2.145091 3.325966 5.068946 8.360951 8.680245 6.256744 3.323970 4.278197 1.102178 2.241778 6.426239 6.997816 4.989067 7.380273 9.165983 9.156850 9.835193 4.072085 5.144405 3.995200 0.000000 6.290682 9.567498 2.136927 2.905996 4.105382 7.579353 7.730870 5.580012 2.840686 3.166717 1.105717 2.204826 5.489335 6.195534 4.228469 6.379956 8.304907 8.489851 8.854330 3.879667 3.991839 2.529999 1.788531 0.000000 6.492752 10.550961 3.341071 2.156825 5.353616 8.884271 8.431310 7.293322 3.280792 3.985497 2.226604 1.106214 6.537336 7.570454 5.953889 7.001872 9.309331 10.010700 9.267946 4.179928 4.291690 3.662955 2.829803 2.422714 0.000000 6.851947 10.591859 2.944842 2.151894 5.555634 8.893971 8.594437 7.277494 3.108770 4.386662 2.207798 1.108285 6.698773 7.612600 6.016479 7.238025 9.375224 9.939257 9.475330 3.655318 4.812324 4.426407 2.443681 3.077708 1.790704 0.000000 6.009108 8.584612 1.028966 2.888625 3.729095 6.612026 7.004687 4.738474 2.092492 3.339321 2.104648 2.867935 4.875081 5.346640 3.655015 5.846731 7.392176 7.401811 8.185865 2.263405 4.217755 3.665741 2.334952 2.970027 3.914017 3.027917 0.000000 4.309805 8.622939 3.241513 1.023830 4.013362 7.268155 6.395473 6.221696 2.148476 2.596679 3.163661 2.151465 4.859226 6.099093 5.043069 4.988499 7.433352 8.557814 7.075213 2.774526 2.408416 2.834637 4.157836 3.414525 2.359410 2.877589 3.863867 0.000000 5.295123 6.812471 2.689235 4.557639 2.163509 4.543247 5.598988 2.179998 3.217491 2.862784 3.703258 4.879916 3.271588 3.222670 1.085965 4.656375 5.628413 5.138573 7.015761 3.553437 3.884420 2.888894 4.200519 3.566494 5.561481 5.594440 3.166955 5.093570 0.000000 6.101698 2.317064 8.201130 9.175447 5.598873 2.090138 3.937159 4.031380 7.811294 7.016186 9.534494 10.208448 4.529887 3.367374 5.306338 4.862233 2.517186 1.099537 4.847444 7.360115 7.152864 7.610614 10.187286 9.501162 10.924963 10.852935 8.376243 9.342919 6.211187 0.000000 6.139933 3.582483 7.365533 8.618315 4.858337 2.123793 4.404570 2.946157 7.206211 6.320334 8.590364 9.465089 4.126234 2.795481 4.257438 4.886967 3.220274 1.102838 5.613220 6.972891 6.660459 6.701753 9.183379 8.423191 10.128446 10.183013 7.634973 8.840801 5.020513 1.807289 0.000000 6.144947 3.594878 6.983069 8.287963 4.848732 2.122800 4.411295 2.934092 6.838961 6.295537 8.366459 9.174486 4.116923 2.785608 4.245090 4.888928 3.226810 1.102749 5.625709 6.365993 6.672392 6.896367 8.889303 8.432118 9.984578 9.731364 7.025701 8.636047 4.996738 1.807813 1.790716 0.000000 2.261417 3.801004 7.581364 6.871278 5.051676 4.505830 2.090859 6.023603 6.292714 5.398786 8.537701 8.304137 3.908744 4.699590 6.139295 2.487751 3.364040 5.833098 1.099682 5.913360 4.590086 6.156549 9.558633 8.538741 8.698036 8.981797 8.033693 6.437977 7.143436 5.841974 6.447468 6.458534 0.000000 3.566542 2.688088 8.575094 8.238288 5.696246 4.059505 2.128080 6.064244 7.452345 6.385941 9.608078 9.605284 4.376475 4.697684 6.514947 3.226894 2.733363 5.116356 1.102233 7.102827 5.749176 7.039191 10.597367 9.504214 10.016818 10.349008 9.040397 7.875713 7.580355 4.872225 5.647486 5.938116 1.810049 0.000000 3.572323 2.685521 8.266510 7.905667 5.700713 4.062515 2.127944 6.071908 7.112633 6.373965 9.426159 9.334855 4.375973 4.701061 6.521986 3.229405 2.732357 5.120822 1.102182 6.522273 5.771989 7.237855 10.362683 9.529332 9.886265 9.921294 8.550462 7.656357 7.581634 4.871573 5.930510 5.669461 1.810452 1.785900 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H16N6O2</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="0.587125"
                                 y3="2.419845"
                                 z3="-0.360609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.671755"
                                 y3="0.182545"
                                 z3="0.388651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.551136"
                                 y3="-1.00833"
                                 z3="0.543384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.925211"
                                 y3="1.330222"
                                 z3="0.465112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.683864"
                                 y3="-0.439307"
                                 z3="-0.491442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.758797"
                                 y3="-1.147262"
                                 z3="0.101212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.624208"
                                 y3="1.264214"
                                 z3="0.018268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.601763"
                                 y3="-2.317188"
                                 z3="-0.239412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.849481"
                                 y3="0.302316"
                                 z3="0.550929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.871072"
                                 y3="0.423525"
                                 z3="-0.65284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.846986"
                                 y3="-0.780532"
                                 z3="-0.168044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.237698"
                                 y3="0.683545"
                                 z3="0.197504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.635611"
                                 y3="-0.004539"
                                 z3="-0.271373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.390652"
                                 y3="-1.180537"
                                 z3="-0.124534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.64953"
                                 y3="-1.824277"
                                 z3="-0.458374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.206792"
                                 y3="1.315811"
                                 z3="-0.220653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.427358"
                                 y3="0.095923"
                                 z3="0.184442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.52121"
                                 y3="-2.401427"
                                 z3="0.255684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.35648"
                                 y3="2.548843"
                                 z3="0.102157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.26221"
                                 y3="0.390522"
                                 z3="1.485615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.500916"
                                 y3="1.460325"
                                 z3="-0.739259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.403626"
                                 y3="0.147892"
                                 z3="-1.580913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.593317"
                                 y3="-1.529197"
                                 z3="0.143868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.692815"
                                 y3="-0.879977"
                                 z3="-1.258435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.782383"
                                 y3="1.188317"
                                 z3="-0.622394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.883566"
                                 y3="0.701732"
                                 z3="1.09796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.700203"
                                 y3="-1.357327"
                                 z3="1.499811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.706188"
                                 y3="2.168962"
                                 z3="-0.079655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.550721"
                                 y3="-2.420043"
                                 z3="-0.568997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.571946"
                                 y3="-2.131896"
                                 z3="0.435371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.433961"
                                 y3="-3.012057"
                                 z3="-0.658521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.123672"
                                 y3="-2.98189"
                                 z3="1.104849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.62163"
                                 y3="3.354214"
                                 z3="-0.041626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.135498"
                                 y3="2.591658"
                                 z3="-0.676441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.846285"
                                 y3="2.641297"
                                 z3="1.085187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.15669999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N6O2/c1-15-9-8(10(18)16(2)11(15)19)17(6-14-9)5-7-12-3-4-13-7/h6-7,12-13H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,11,12,10,15,9,13,14,16,17,3,4,8,6,7,5,1,2/E:(3,4)(12,13)/CRV:6.3,8.3,9.3,10.3,11.3,14.2,18.1,19.1/rA:35O1O1NNNNNN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s9;s3;s4s11;s5;s6s8s13;s5s8;s1s7s13;s2s6s7;s6;s7;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8337426 0.2037863 0.1687530</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= 10731 NPrTT= 55062 LenC2= 9418 LenP2D= 30511.</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= 222 RedAO= T EigKep= 1.45D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35.</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">-906.229383373021</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.791478614250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.437904758770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.341991639847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.550513025597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.584812888406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242821248559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.588068949025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003256060619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.599661671572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011592722547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600339756925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000678085354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600468445668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128688743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600504121849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035676181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600506239658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002117809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600587794972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081555314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600588060971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600588362932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600588586857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600588625194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600588628330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600588628474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600588628561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.600588628564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-906.600588629</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.024981062162e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.052998638985e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.774910214631e+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=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   939524096 MDV=   632986712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986712 LenY=   632936987</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=  24753 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523520 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=311922967.</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= 24753 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.92D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.81D+02 2.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 6.26D-01 7.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.41D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 5.86D-08 2.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 6.79D-12 2.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.30D-15 3.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.16D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 510 with 108 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 168.22 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">231.460 1.961 174.836 11.302 -2.038 98.368</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">377.800 -11.513 369.714 32.438 -9.344 163.812</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">PT2618.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T14:33:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.74680 -18.74184 -14.07764 -14.06462 -14.05803 -14.00694 -14.00682 -13.99321 -10.03859 -10.02084 -9.98114 -9.97383 -9.96948 -9.95220 -9.95032 -9.93914 -9.93575 -9.92911 -9.92136 -0.98379 -0.96072 -0.95041 -0.89405 -0.88638 -0.85696 -0.82791 -0.78404 -0.73023 -0.70447 -0.66786 -0.65790 -0.64744 -0.59958 -0.58506 -0.56663 -0.56352 -0.54342 -0.52061 -0.49368 -0.48117 -0.46410 -0.45527 -0.44675 -0.43194 -0.41609 -0.40525 -0.40355 -0.40317 -0.39560 -0.38429 -0.37788 -0.37541 -0.36885 -0.36022 -0.35774 -0.35081 -0.34457 -0.34301 -0.34160 -0.33448 -0.32688 -0.28338 -0.24846 -0.24317 -0.23534 -0.23125 -0.21392 -0.20602 -0.19636 -0.18088</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.07143 -0.02603 -0.01112 0.04164 0.05864 0.06825 0.07472 0.07818 0.08303 0.08403 0.08928 0.09343 0.10251 0.10744 0.11497 0.12226 0.12713 0.13489 0.13841 0.15107 0.15402 0.15851 0.16555 0.17297 0.17428 0.17967 0.18087 0.18604 0.19491 0.19778 0.20210 0.20595 0.20755 0.22669 0.23009 0.24091 0.24566 0.24982 0.25855 0.26010 0.26781 0.27793 0.28418 0.28651 0.29231 0.29573 0.30913 0.31495 0.32555 0.32759 0.33862 0.34690 0.35248 0.35839 0.36345 0.36760 0.37673 0.38743 0.39276 0.39452 0.40432 0.41543 0.42417 0.43254 0.44274 0.44881 0.45676 0.47884 0.48187 0.49121 0.51282 0.52536 0.53654 0.55258 0.57545 0.58783 0.59832 0.61617 0.62380 0.65025 0.66645 0.68006 0.70035 0.71210 0.73506 0.74885 0.76436 0.77038 0.78511 0.79365 0.80076 0.81052 0.81955 0.82844 0.86419 0.86864 0.87639 0.88993 0.89653 0.90673 0.92494 0.95338 0.95596 0.96374 0.98311 0.99127 1.02272 1.03688 1.04050 1.06526 1.06915 1.07657 1.08927 1.11843 1.12413 1.14259 1.15703 1.16785 1.17210 1.20549 1.24436 1.25916 1.27363 1.28204 1.34132 1.41887 1.44315 1.45055 1.48991 1.53266 1.55353 1.68027 1.71848 22.31761 22.39608 22.45750 22.49055 22.52842 22.55665 22.56385 22.58867 22.60165 22.63073 22.70696 31.46085 31.47561 31.49272 31.49914 31.50234 31.56353 41.55295 41.56258</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.291395 -0.270628 -0.319853 -0.329592 -0.150851 -0.150654 -0.223037 -0.100375 -0.144317 -0.429351 -0.449781 -0.393041 0.129422 0.076743 -0.186287 0.185256 0.209904 -0.612065 -0.601616 0.258090 0.270068 0.238225 0.241313 0.222260 0.216719 0.217263 0.284121 0.276806 0.295241 0.269327 0.247541 0.247023 0.267254 0.250119 0.250151</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.291395 -0.270628 -0.035732 -0.052786 -0.150851 -0.150654 -0.223037 -0.100375 0.113773 0.078942 0.013793 0.040940 0.129422 0.076743 0.108954 0.185256 0.209904 0.151825 0.165908</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.14424447e+00 -3.98553291e-01 -2.23357755e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.31460454e+02 1.96122190e+00 1.74835760e+02 1.13020527e+01 -2.03778966e+00 9.83679702e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.5455 -0.0007 -0.0005 -0.0004 5.5009 9.4498 30.0088 46.9881 55.9508</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">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>
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</module>
